Alex Tropsha


Doctor of philosophy.

Associate Dean for Pharmacoinformatics and Data Science.

Adjunct Professor in the Biomedical Engineering and Computer Science Departments, UNC Eshelman School of Pharmacy, UNC-Chapel Hill, USA.

h-index: 55, citations count: 13817, counted articles: 222) [Provided by SCOPUS API]

List of published articles:

Published Meta Cited Count CiteScore Quartiles
2018-09-01 AFLOW-ML: A RESTful API for machine-learning predictions of materials properties / E. Gossett, C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, J. Carrete, N. Mingo, A. Tropsha, S. Curtarolo // Computational Materials Science.— 2018.— V.152.— P.134-145 [doi] 0 2.57(2017), 2.37(2016), 2.30(2015), 2.47(2014), 2.15(2013), 2.14(2012), 1.97(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2018-06-25 Multi-Descriptor Read Across (MuDRA): A simple and transparent approach for developing accurate QSAR models / V.M. Alves, A. Golbraikh, S.J. Capuzzi, K. Liu, W.I. Lam, D.R. Korn, D. Pozefsky, C.H. Andrade, E. Muratov, A. Tropsha // Journal of Chemical Information and Modeling.— 2018 [doi] 0 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2018-06-06 Predicting Adverse Drug Effects from Literature- and Database-Mined Assertions / M.K. La, A. Sedykh, D. Fourches, E. Muratov, A. Tropsha // Drug Safety.— 2018.— P.1-14 [doi] 0 3.35(2017), 3.34(2016), 3.03(2015), 2.96(2014), 3.12(2013), 3.58(2012), 3.64(2011)
2018-04-26 Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors / S.J. Capuzzi, W. Sun, E. Muratov, C. Martínez-Romero, S. He, W. Zhu, H. Li, G. Tawa, E.G. Fisher, M. Xu, P. Shinn, X. Qiu, A. García-Sastre, W. Zheng, A. Tropsha // Journal of Medicinal Chemistry.— 2018.— V.61.— Is.8.— P.3582-3594 [doi] 0 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2018-03-05 A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment / V.M. Alves, S.J. Capuzzi, R.C. Braga, J.V.B. Borba, A.C. Silva, T. Luechtefeld, T. Hartung, C.H. Andrade, E.N. Muratov, A. Tropsha // ACS Sustainable Chemistry and Engineering.— 2018.— V.6.— Is.3.— P.2845-2859 [doi] 1
2018-03-01 A bibliometric review of drug repurposing / N.C. Baker, S. Ekins, A.J. Williams, A. Tropsha // Drug Discovery Today.— 2018 [doi] 1 5.76(2017), 6.11(2016), 5.62(2015), 5.61(2014), 6.04(2013), 5.96(2012), 6.05(2011)
2018-02-26 Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed / S.J. Capuzzi, T.E. Thornton, K. Liu, N.C. Baker, W.I. Lam, C.P. O'Banion, E. Muratov, D. Pozefsky, A. Tropsha // Journal of Chemical Information and Modeling.— 2018.— V.58.— Is.2.— P.212-218 [doi] 1 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2018-02-01 Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides? / V.M. Alves, E.N. Muratov, A. Zakharov, N.N. Muratov, C.H. Andrade, A. Tropsha // Food and Chemical Toxicology.— 2018 [doi] 8 3.99(2017), 3.96(2016), 3.44(2015), 3.12(2014), 3.26(2013), 3.52(2012), 3.36(2011) Q1(2016)
2018-01-01 Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing / M. Shen, R. Asawa, Y.Q. Zhang, E. Cunningham, H. Sun, A. Tropsha, W.P. Janzen, E.N. Muratov, S.J. Capuzzi, S. Farag, A. Jadhav, J. Blatt, A. Simeonov, N.J. Martinez // Oncotarget.— 2018.— V.9.— Is.4.— P.4758-4772 [doi] 1
2017-11-01 Using semantic analysis of texts for the identification of drugs with similar therapeutic effects / E. Tutubalina, Z.S. Miftahutdinov, R. Nugmanov, T. Madzhidov, S. Nikolenko, I.S. Alimova, A. Tropsha // Russian Chemical Bulletin.— 2017.— V.66.— Is.11.— P.2180-2189 [doi] 0 0.60(2016), 0.62(2015), 0.47(2014), 0.45(2013), 0.28(2012), 0.28(2011) Q3(2016), Q3(2015), Q3(2014), Q3(2013), Q4(2012), Q3(2011)
2017-09-01 Modernization of enoxaparin molecular weight determination using homogeneous standards / K.M. Arnold, S.J. Capuzzi, Y. Xu, E.N. Muratov, K. Carrick, A.Y. Szajek, A. Tropsha, J. Liu // Pharmaceuticals.— 2017.— V.10.— Is.3 [doi] 1
2017-06-05 Universal fragment descriptors for predicting properties of inorganic crystals / O. Isayev, C. Oses, C. Toher, E. Gossett, S. Curtarolo, A. Tropsha // Nature Communications.— 2017.— V.8 [doi] 20
2017-04-28 New drug candidates for liposomal delivery identified by computer modeling of liposomes' remote loading and leakage / A. Cern, D. Marcus, A. Tropsha, Y. Barenholz, A. Goldblum // Journal of Controlled Release.— 2017.— V.252.— P.18-27 [doi] 7 7.90(2017), 7.56(2016), 8.11(2015), 6.86(2014), 6.31(2013), 5.84(2012), 6.33(2011)
2017-03-27 Phantom PAINS: Problems with the Utility of Alerts for P an- A ssay in terference Compound S / S.J. Capuzzi, E.N. Muratov, A. Tropsha // Journal of Chemical Information and Modeling.— 2017.— V.57.— Is.3.— P.417-427 [doi] 40 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2017-03-01 Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development / I.V. Tetko, U. Maran, A. Tropsha // Molecular Informatics.— 2017.— V.36.— Is.3 [doi] 9 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2017-02-27 Chembench: A Publicly Accessible, Integrated Cheminformatics Portal / S.J. Capuzzi, I.S.J. Kim, W.I. Lam, T.E. Thornton, E.N. Muratov, D. Pozefsky, A. Tropsha // Journal of Chemical Information and Modeling.— 2017.— V.57.— Is.2.— P.105-108 [doi] 10 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2017-01-01 Computer-assisted decision support for student admissions based on their predicted academic performance / E.N. Muratov, M. Lewis, D. Fourches, A. Tropsha, W.C. Cox // American Journal of Pharmaceutical Education.— 2017.— V.81.— Is.3 [doi] 2 1.25(2017), 1.19(2016), 0.96(2015), 0.86(2014), 0.91(2013), 0.88(2012), 1.05(2011) Q2(2016)
2017-01-01 Identifying disease-related expressions in reviews using conditional random fields / Z.S. Miftahutdinov, E. Tutubalina, A.E. Tropsha, A. Tropsha // Komp'juternaja Lingvistika i Intellektual'nye Tehnologii.— 2017.— V.1.— Is.16.— P.155-166 8
2017-01-01 Reproducibility, sharing and progress in nanomaterial databases / A. Tropsha, K.C. Mills, A.J. Hickey // Nature Nanotechnology.— 2017.— V.12.— Is.12.— P.1111-1114 [doi] 0 25.47(2017), 21.85(2016), 22.10(2015), 21.76(2014), 21.94(2013), 17.55(2012), 17.25(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2017-01-01 Predictive QSAR modeling: Methods and applications in drug discovery and chemical risk assessment / A. Golbraikh, X.S. Wang, H. Zhu, A. Tropsha // Handbook of Computational Chemistry.— 2017.— P.2303-2340 [doi] 0
2016-10-01 Material informatics driven design and experimental validation of lead titanate as an aqueous solar photocathode / T. Moot, O. Isayev, R.W. Call, S.M. McCullough, M. Zemaitis, R. Lopez, J.F. Cahoon, A. Tropsha // Materials Discovery.— 2016.— V.6.— P.9-16 [doi] 4
2016-09-01 Cheminformatics-aided pharmacovigilance: Application to Stevens-Johnson Syndrome / Y.S. Low, O. Caster, T. Bergvall, D. Fourches, X. Zang, G.N. Norén, I. Rusyn, R. Edwards, A. Tropsha // Journal of the American Medical Informatics Association.— 2016.— V.23.— Is.5.— P.968-978 [doi] 0 4.11(2017), 3.76(2016), 3.72(2015), 3.61(2014), 4.55(2013), 3.97(2012), 4.18(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2016-07-25 Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation / D. Fourches, E. Muratov, A. Tropsha // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.7.— P.1243-1252 [doi] 34 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2016-07-01 CERAPP: Collaborative estrogen receptor activity prediction project / K. Mansouri, A. Abdelaziz, A. Rybacka, A. Roncaglioni, A. Tropsha, A. Varnek, A. Zakharov, A. Worth, A.M. Richard, C.M. Grulke, D. Trisciuzzi, D. Fourches, D. Horvath, E. Benfenati, E. Muratov, E.B. Wedebye, F. Grisoni, G.F. Mangiatordi, G.M. Incisivo, H. Hong, H.W. Ng, I.V. Tetko, I. Balabin, J. Kancherla, J. Shen, J. Burton, M. Nicklaus, M. Cassotti, N.G. Nikolov, O. Nicolotti, P.L. Andersson, Q. Zang, R. Politi, R.D. Beger, R. Todeschini, R. Huang, S. Farag, S.A. Rosenberg, S. Slavov, X. Hu, R.S. Judson // Environmental Health Perspectives.— 2016.— V.124.— Is.7.— P.1023-1033 [doi] 58 6.07(2017), 5.62(2016), 5.58(2015), 5.13(2014), 4.92(2013), 4.77(2012), 4.56(2011)
2016-06-27 Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification but Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise / R. Politi, M. Convertino, K. Popov, N.V. Dokholyan, A. Tropsha // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.6.— P.1032-1041 [doi] 7 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2016-03-15 Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles / D. Fourches, D. Pu, L. Li, H. Zhou, Q. Mu, G. Su, B. Yan, A. Tropsha // Nanotoxicology.— 2016.— V.10.— Is.3.— P.374-383 [doi] 9 5.99(2017), 5.80(2016), 7.14(2015), 5.92(2014), 6.39(2013), 6.49(2012), 4.77(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2016-03-01 Activity prediction and identification of mis-annotated chemical compounds using extreme descriptors / P. Borysov, J. Hannig, J.S. Marron, E. Muratov, D. Fourches, A. Tropsha // Journal of Chemometrics.— 2016.— V.30.— Is.3.— P.99-108 [doi] 2 1.70(2017), 1.71(2016), 1.82(2015), 1.72(2014), 2.20(2013), 2.03(2012), 1.66(2011)
2016-02-01 QSAR Modeling and Prediction of Drug-Drug Interactions / A. Zakharov, E.V. Varlamova, A.A. Lagunin, A.V. Dmitriev, E. Muratov, D. Fourches, V.E. Kuz'min, V.V. Poroikov, A. Tropsha, M. Nicklaus // Molecular Pharmaceutics.— 2016.— V.13.— Is.2.— P.545-556 [doi] 13 4.86(2017), 4.84(2016), 4.88(2015), 4.92(2014), 5.26(2013), 5.41(2012), 5.62(2011)
2016-01-14 Computational Methods for Drug Discovery and Design / A. Tropsha, J. Bajorath // Journal of Medicinal Chemistry.— 2016.— V.59.— Is.1.— P.1 [doi] 5 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2016-01-01 Alarms about structural alerts / V.M. Alves, E. Muratov, S.J. Capuzzi, R. Politi, Y.S. Low, R.C. Braga, A. Zakharov, A. Sedykh, E. Mokshyna, S. Farag, C.H. Andrade, V.E. Kuz'min, D. Fourches, A. Tropsha // Green Chemistry.— 2016.— V.18.— Is.16.— P.4348-4360 [doi] 16 8.99(2017), 8.86(2016), 8.21(2015), 8.05(2014), 7.44(2013), 6.64(2012), 6.46(2011)
2016-01-01 Comprehensive characterization of the Published Kinase Inhibitor Set / J.M. Elkins, V. Fedele, M. Szklarz, K.R. Abdul Azeez, E. Salah, J. Mikolajczyk, S. Romanov, N. Sepetov, X.P. Huang, B.L. Roth, A. Al Haj Zen, D. Fourches, E. Muratov, A. Tropsha, J. Morris, B.A. Teicher, M. Kunkel, E. Polley, K.E. Lackey, F.L. Atkinson, J.P. Overington, P. Bamborough, S. Müller, D.J. Price, T.M. Willson, D.H. Drewry, S. Knapp, W.J. Zuercher // Nature Biotechnology.— 2016.— V.34.— Is.1.— P.95-103 [doi] 56 12.94(2017), 13.16(2016), 11.88(2015), 11.40(2014), 10.45(2013), 8.44(2012), 8.21(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2016-01-01 Comparative Analysis of QSAR-based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity / M. Luo, X.S. Wang, A. Tropsha // Molecular Informatics.— 2016.— V.35.— Is.1.— P.36-41 [doi] 7 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2016-01-01 QSAR models of human data can enrich or replace LLNA testing for human skin sensitization / V.M. Alves, S.J. Capuzzi, E. Muratov, R.C. Braga, T.E. Thornton, D. Fourches, J. Strickland, N. Kleinstreuer, C.H. Andrade, A. Tropsha // Green Chemistry.— 2016.— V.18.— Is.24.— P.6501-6515 [doi] 9 8.99(2017), 8.86(2016), 8.21(2015), 8.05(2014), 7.44(2013), 6.64(2012), 6.46(2011)
2015-10-01 Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity / R.C. Braga, V.M. Alves, M.F.B. Silva, E.N. Muratov, D. Fourches, L.M. Lião, A. Tropsha, C.H. Andrade // Molecular Informatics.— 2015.— V.34.— Is.10.— P.698-701 [doi] 21 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2015-09-01 Toxicokinetic triage for environmental chemicals / J.F. Wambaugh, B.A. Wetmore, R. Pearce, C. Strope, R. Goldsmith, J.P. Sluka, A. Sedykh, A. Tropsha, S. Bosgra, I. Shah, R.S. Judson, R.S. Thomas, R.W. Setzer // Toxicological Sciences.— 2015.— V.147.— Is.1.— P.55-67 [doi] 32 4.16(2017), 3.88(2016), 4.06(2015), 4.24(2014), 4.45(2013), 4.48(2012), 4.40(2011)
2015-08-01 Curation of chemogenomics data / D. Fourches, E.N. Muratov, A. Tropsha // Nature chemical biology.— 2015.— V.11.— Is.8.— P.535 [doi] 8 10.12(2017), 9.41(2016), 9.11(2015), 8.78(2014), 8.55(2013), 9.14(2012), 8.61(2011)
2015-07-27 Beware of R<sup>2</sup>: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models / D.L.J. Alexander, A. Tropsha, D.A. Winkler // Journal of Chemical Information and Modeling.— 2015.— V.55.— Is.7.— P.1316-1322 [doi] 69 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2015-07-21 Curation of chemogenomics data / D. Fourches, E.N. Muratov, A. Tropsha // Nature Chemical Biology.— 2015.— V.11.— Is.8.— P.535 [doi] 41 10.12(2017), 9.41(2016), 9.11(2015), 8.78(2014), 8.55(2013), 9.14(2012), 8.61(2011)
2015-04-27 Letter from the editors / K.M. Merz, M. Rarey, A. Tropsha, H.A. Wahab // Journal of Chemical Information and Modeling.— 2015.— V.55.— Is.4.— P.719-720 [doi] 0 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2015-04-05 Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization / V.M. Alves, E.N. Muratov, D. Fourches, J. Strickland, N. Kleinstreuer, C.H. Andrade, A. Tropsha // Toxicology and Applied Pharmacology.— 2015.— V.284.— Is.2.— P.273-280 [doi] 22 3.88(2017), 4.26(2016), 4.28(2015), 3.88(2014), 4.19(2013), 4.44(2012), 4.29(2011)
2015-04-05 Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds / V.M. Alves, E.N. Muratov, D. Fourches, J. Strickland, N. Kleinstreuer, C.H. Andrade, A. Tropsha // Toxicology and Applied Pharmacology.— 2015.— V.284.— Is.2.— P.262-272 [doi] 28 3.88(2017), 4.26(2016), 4.28(2015), 3.88(2014), 4.19(2013), 4.44(2012), 4.29(2011)
2015-02-10 Materials cartography: Representing and mining materials space using structural and electronic fingerprints / O. Isayev, D. Fourches, E.N. Muratov, C. Oses, K. Rasch, A. Tropsha, S. Curtarolo // Chemistry of Materials.— 2015.— V.27.— Is.3.— P.735-743 [doi] 61 9.74(2017), 8.89(2016), 9.38(2015), 8.89(2014), 8.94(2013), 8.10(2012), 7.38(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2015-01-26 Target-specific native/decoy pose classifier improves the accuracy of ligand ranking in the CSAR 2013 benchmark / D. Fourches, R. Politi, A. Tropsha // Journal of Chemical Information and Modeling.— 2015.— V.55.— Is.1.— P.63-71 [doi] 8 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2015-01-01 Drug side effect profiles as molecular descriptors for predictive modeling of target bioactivity / N.C. Baker, D. Fourches, A. Tropsha // Molecular Informatics.— 2015.— V.34.— Is.2-3.— P.160-170 [doi] 3 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2014-10-01 Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods / R. Politi, I. Rusyn, A. Tropsha // Toxicology and Applied Pharmacology.— 2014.— V.280.— Is.1.— P.177-189 [doi] 8 3.88(2017), 4.26(2016), 4.28(2015), 3.88(2014), 4.19(2013), 4.44(2012), 4.29(2011)
2014-08-13 Chemical basis of interactions between engineered nanoparticles and biological systems / Q. Mu, G. Jiang, L. Chen, H. Zhou, D. Fourches, A. Tropsha, B. Yan // Chemical Reviews.— 2014.— V.114.— Is.15.— P.7740-7781 [doi] 182 51.08(2017), 42.79(2016), 45.92(2015), 44.56(2014), 49.12(2013), 39.08(2012), 39.19(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2014-06-26 QSAR modeling: Where have you been? Where are you going to? / A. Cherkasov, E.N. Muratov, D. Fourches, A. Varnek, I.I. Baskin, M. Cronin, J. Dearden, P. Gramatica, Y.C. Martin, R. Todeschini, V. Consonni, V.E. Kuz'min, R. Cramer, R. Benigni, C. Yang, J. Rathman, L. Terfloth, J. Gasteiger, A.M. Richard, A. Tropsha // Journal of Medicinal Chemistry.— 2014.— V.57.— Is.12.— P.4977-5010 [doi] 327 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2014-02-24 Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands / M. Luo, X.S. Wang, B.L. Roth, A. Golbraikh, A. Tropsha // Journal of Chemical Information and Modeling.— 2014.— V.54.— Is.2.— P.634-647 [doi] 11 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2014-02-15 HTS navigator: Freely accessible cheminformatics software for analyzing high-throughput screening data / D. Fourches, M.F. Sassano, B.L. Roth, A. Tropsha // Bioinformatics.— 2014.— V.30.— Is.4.— P.588-589 [doi] 5 7.84(2017), 6.42(2016), 6.06(2015), 5.50(2014), 5.78(2013), 6.73(2012), 5.61(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2014-01-27 Data set modelability by QSAR / A. Golbraikh, E.N. Muratov, D. Fourches, A. Tropsha // Journal of Chemical Information and Modeling.— 2014.— V.54.— Is.1.— P.1-4 [doi] 41 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2014-01-01 Computer-aided design of liposomal drugs: In silico prediction and experimental validation of drug candidates for liposomal remote loading / A. Cern, Y. Barenholz, A. Tropsha, A. Goldblum // Journal of Controlled Release.— 2014.— V.173.— Is.1.— P.125-131 [doi] 17 7.90(2017), 7.56(2016), 8.11(2015), 6.86(2014), 6.31(2013), 5.84(2012), 6.33(2011)
2014-01-01 PITPs as targets for selectively interfering with phosphoinositide signaling in cells / A.H. Nile, A. Tripathi, P. Yuan, C.J. Mousley, S. Suresh, I.M. Wallace, S.D. Shah, D.T. Pohlhaus, B. Temple, C. Nislow, G. Giaever, A. Tropsha, R.W. Davis, R.P. St. Onge, V.A. Bankaitis // Nature Chemical Biology.— 2014.— V.10.— Is.1.— P.76-84 [doi] 11 10.12(2017), 9.41(2016), 9.11(2015), 8.78(2014), 8.55(2013), 9.14(2012), 8.61(2011)
2014-01-01 Integrative approaches for predicting in vivo effects of chemicals from their structural descriptors and the results of short-term biological assays / Y.S. Low, A. Sedykh, I. Rusyn, A. Tropsha // Current Topics in Medicinal Chemistry.— 2014.— V.14.— Is.11.— P.1356-1364 [doi] 6 2.73(2017), 2.60(2016), 2.81(2015), 3.29(2014), 3.44(2013), 3.48(2012), 3.94(2011) Q1(2017), Q1(2016)
2014-01-01 Short communication: Cheminformatics analysis to identify predictors of antiviral drug penetration into the female genital tract / C.G. Thompson, A. Sedykh, M.R. Nicol, E.N. Muratov, D. Fourches, A. Tropsha, A.D.M. Kashuba // AIDS Research and Human Retroviruses.— 2014.— V.30.— Is.11.— P.1058-1064 [doi] 9 1.67(2017), 1.66(2016), 1.67(2015), 2.01(2014), 2.15(2013), 2.34(2012), 2.22(2011)
2014-01-01 Tuning hERG out: Antitarget QSAR models for drug development / R.C. Braga, V.M. Alves, M.F.B. Silva, E.N. Muratov, D. Fourches, A. Tropsha, C.H. Andrade // Current Topics in Medicinal Chemistry.— 2014.— V.14.— Is.11.— P.1399-1415 [doi] 37 2.73(2017), 2.60(2016), 2.81(2015), 3.29(2014), 3.44(2013), 3.48(2012), 3.94(2011) Q1(2017), Q1(2016)
2014-01-01 Expanding the scope of drug repurposing in pediatrics: The Children's Pharmacy Collaborative™ / J. Blatt, S. Farag, S.J. Corey, Z. Sarrimanolis, E.N. Muratov, D. Fourches, A. Tropsha, W.P. Janzen // Drug Discovery Today.— 2014.— V.19.— Is.11.— P.1696-1698 [doi] 11 5.76(2017), 6.11(2016), 5.62(2015), 5.61(2014), 6.04(2013), 5.96(2012), 6.05(2011)
2014-01-01 Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B alleles / J.I. Goldstein, L. Fredrik Jarskog, C. Hilliard, A. Alfirevic, L. Duncan, D. Fourches, H. Huang, M. Lek, B.M. Neale, S. Ripke, K. Shianna, J.P. Szatkiewicz, A. Tropsha, E.J. Van Den Oord, I. Cascorbi, M. Dettling, E. Gazit, D.C. Goff, A.L. Holden, D.L. Kelly, A.K. Malhotra, J. Nielsen, M. Pirmohamed, D. Rujescu, T. Werge, D.L. Levy, R.C. Josiassen, J.L. Kennedy, J.A. Lieberman, M.J. Daly, P.F. Sullivan // Nature Communications.— 2014.— V.5 [doi] 57
2014-01-01 The development of novel chemical fragment-based descriptors using frequent common subgraph mining approach and their application in QSAR modeling / R. Khashan, W. Zheng, A. Tropsha // Molecular Informatics.— 2014.— V.33.— Is.3.— P.201-215 [doi] 4 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2013-12-01 Semantics-driven frequent data pattern mining on electronic health records for effective adverse drug event monitoring / J. Huang, J. Huan, A. Tropsha, J. Dang, H. Zhang, M. Xiong // Proceedings - 2013 IEEE International Conference on Bioinformatics and Biomedicine, IEEE BIBM 2013.— 2013.— P.608-611 [doi] 3
2013-10-01 Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches / L. Zhang, A. Sedykh, A. Tripathi, H. Zhu, A. Afantitis, V.D. Mouchlis, G. Melagraki, I. Rusyn, A. Tropsha // Toxicology and Applied Pharmacology.— 2013.— V.272.— Is.1.— P.67-76 [doi] 41 3.88(2017), 4.26(2016), 4.28(2015), 3.88(2014), 4.19(2013), 4.44(2012), 4.29(2011)
2013-08-26 Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches / D. Fourches, E.N. Muratov, F. Ding, N.V. Dokholyan, A. Tropsha // Journal of Chemical Information and Modeling.— 2013.— V.53.— Is.8.— P.1915-1922 [doi] 13 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2013-08-19 Integrative chemical-biological read-across approach for chemical hazard classification / Y.S. Low, A. Sedykh, D. Fourches, A. Golbraikh, M. Whelan, I. Rusyn, A. Tropsha // Chemical Research in Toxicology.— 2013.— V.26.— Is.8.— P.1199-1208 [doi] 41 3.62(2017), 3.36(2016), 3.70(2015), 3.74(2014), 3.99(2013), 3.72(2012), 4.17(2011) Q1(2016)
2013-07-01 The use of pseudo-equilibrium constant affords improved QSAR models of human plasma protein binding / X.W. Zhu, A. Sedykh, H. Zhu, S.S. Liu, A. Tropsha // Pharmaceutical Research.— 2013.— V.30.— Is.7.— P.1790-1798 [doi] 17 3.30(2017), 3.49(2016), 3.60(2015), 3.93(2014), 4.70(2013), 5.07(2012), 4.46(2011)
2013-04-01 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions / A. Sedykh, D. Fourches, J. Duan, O. Hucke, M. Garneau, H. Zhu, P. Bonneau, A. Tropsha // Pharmaceutical Research.— 2013.— V.30.— Is.4.— P.996-1007 [doi] 42 3.30(2017), 3.49(2016), 3.60(2015), 3.93(2014), 4.70(2013), 5.07(2012), 4.46(2011)
2013-02-25 Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening / L. Zhang, D. Fourches, A. Sedykh, H. Zhu, A. Golbraikh, S. Ekins, J. Clark, M.C. Connelly, M. Sigal, D. Hodges, A. Guiguemde, R.K. Guy, A. Tropsha // Journal of Chemical Information and Modeling.— 2013.— V.53.— Is.2.— P.475-492 [doi] 37 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2013-01-01 An updated review on drug-induced cholestasis: Mechanisms and investigation of physicochemical properties and pharmacokinetic parameters / K. Yang, K. Köck, A. Sedykh, A. Tropsha, K.L.R. Brouwer // Journal of Pharmaceutical Sciences.— 2013.— V.102.— Is.9.— P.3037-3057 [doi] 39 3.01(2017), 2.91(2016), 2.84(2015), 3.01(2014), 3.42(2013), 3.48(2012), 3.35(2011) Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2013-01-01 Using graph indices for the analysis and comparison of chemical datasets / D. Fourches, A. Tropsha // Molecular Informatics.— 2013.— V.32.— Is.9-10.— P.827-842 [doi] 13 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2013-01-01 A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth / E.E. May, A. Leitão, A. Tropsha, T.I. Oprea // Computational Biology and Chemistry.— 2013.— V.47.— P.167-180 [doi] 5 1.55(2017), 1.40(2016), 1.24(2015), 1.24(2014), 1.81(2013), 1.89(2012), 1.66(2011)
2012-10-22 Does rational selection of training and test sets improve the outcome of QSAR modeling? / T.M. Martin, P. Harten, D.M. Young, E.N. Muratov, A. Golbraikh, H. Zhu, A. Tropsha // Journal of Chemical Information and Modeling.— 2012.— V.52.— Is.10.— P.2570-2578 [doi] 87 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2012-08-01 Scoring protein interaction decoys using exposed residues (SPIDER): A novel multibody interaction scoring function based on frequent geometric patterns of interfacial residues / R. Khashan, W. Zheng, A. Tropsha // Proteins: Structure, Function and Bioinformatics.— 2012.— V.80.— Is.9.— P.2207-2217 [doi] 26 2.29(2017), 2.25(2016), 2.40(2015), 2.55(2014), 3.21(2013), 3.28(2012), 3.08(2011)
2012-06-28 Chemocentric informatics approach to drug discovery: Identification and experimental validation of selective estrogen receptor modulators as ligands of 5-hydroxytryptamine-6 receptors and as potential cognition enhancers / R. Hajjo, V. Setola, B.L. Roth, A. Tropsha // Journal of Medicinal Chemistry.— 2012.— V.55.— Is.12.— P.5704-5719 [doi] 26 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2012-06-10 Quantitative structure - Property relationship modeling of remote liposome loading of drugs / A. Cern, A. Golbraikh, A. Sedykh, A. Tropsha, Y. Barenholz, A. Goldblum // Journal of Controlled Release.— 2012.— V.160.— Is.2.— P.147-157 [doi] 38 7.90(2017), 7.56(2016), 8.11(2015), 6.86(2014), 6.31(2013), 5.84(2012), 6.33(2011)
2012-06-01 Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? / H. Tang, X.S. Wang, J.H. Hsieh, A. Tropsha // Proteins: Structure, Function and Bioinformatics.— 2012.— V.80.— Is.6.— P.1503-1521 [doi] 24 2.29(2017), 2.25(2016), 2.40(2015), 2.55(2014), 3.21(2013), 3.28(2012), 3.08(2011)
2012-04-27 Predictive modeling of chemical hazard by integrating numerical descriptors of chemical structures and short-term toxicity assay data / I. Rusyn, A. Sedykh, Y.S. Low, K.Z. Guyton, A. Tropsha // Toxicological Sciences.— 2012.— V.127.— Is.1.— P.1-9 [doi] 37 4.16(2017), 3.88(2016), 4.06(2015), 4.24(2014), 4.45(2013), 4.48(2012), 4.40(2011)
2012-04-02 Quantitative high-throughput screening for chemical toxicity in a population-based in vitro model / E.F. Lock, N. Abdo, R. Huang, M. Xia, O. Kosyk, S.H. O'Shea, Y.H. Zhou, A. Sedykh, A. Tropsha, C.P. Austin, R.R. Tice, F.A. Wright, I. Rusyn // Toxicological Sciences.— 2012.— V.126.— Is.2.— P.578-588 [doi] 29 4.16(2017), 3.88(2016), 4.06(2015), 4.24(2014), 4.45(2013), 4.48(2012), 4.40(2011)
2012-01-23 Cheminformatics meets molecular mechanics: A combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening / J.H. Hsieh, S. Yin, X.S. Wang, S. Liu, N.V. Dokholyan, A. Tropsha // Journal of Chemical Information and Modeling.— 2012.— V.52.— Is.1.— P.16-28 [doi] 23 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2012-01-04 Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets / E.A. Proctor, S. Yin, A. Tropsha, N.V. Dokholyan // Biophysical Journal.— 2012.— V.102.— Is.1.— P.144-151 [doi] 19 3.15(2017), 3.06(2016), 3.30(2015), 3.33(2014), 3.64(2013), 3.57(2012), 3.75(2011)
2012-01-01 Predictive QSAR modeling: Methods and applications in drug discovery and chemical risk assessment / A. Golbraikh, X.S. Wang, H. Zhu, A. Tropsha // Handbook of Computational Chemistry.— 2012.— P.1309-1342 [doi] 3
2012-01-01 Recent trends in statistical QSAR modeling of environmental chemical toxicity / A. Tropsha // EXS.— 2012.— V.101.— P.381-411 [doi] 7 1.09(2017), 1.75(2015), 1.93(2014), 2.44(2013), 1.40(2012), 1.17(2011) Q1(2017), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2011-11-25 Community-wide assessment of protein-interface modeling suggests improvements to design methodology / S.J. Fleishman, T.A. Whitehead, E.M. Strauch, J.E. Corn, S. Qin, H.X. Zhou, J.C. Mitchell, O.N.A. Demerdash, M. Takeda-Shitaka, G. Terashi, I.H. Moal, X. Li, P.A. Bates, M. Zacharias, H. Park, J.S. Ko, H. Lee, C. Seok, T. Bourquard, J. Bernauer, A. Poupon, J. Azé, S. Soner, S.K. Ovali, P. Ozbek, N.B. Tal, T. Haliloglu, H. Hwang, T. Vreven, B.G. Pierce, Z. Weng, L. Pérez-Cano, C. Pons, J. Fernández-Recio, F. Jiang, F. Yang, X. Gong, L. Cao, X. Xu, B. Liu, P. Wang, C. Li, C. Wang, C.H. Robert, M. Guharoy, S. Liu, Y. Huang, L. Li, D. Guo, Y. Chen, Y. Xiao, N. London, Z. Itzhaki, O. Schueler-Furman, Y. Inbar, V. Potapov, M. Cohen, G. Schreiber, Y. Tsuchiya, E. Kanamori, D.M. Standley, H. Nakamura, K. Kinoshita, C.M. Driggers, R.G. Hall, J.L. Morgan, V.L. Hsu, J. Zhan, Y. Yang, Y. Zhou, P.L. Kastritis, A.M.J.J. Bonvin, W. Zhang, C.J. Camacho, K.P. Kilambi, A. Sircar, J.J. Gray, M. Ohue, N. Uchikoga, Y. Matsuzaki, T. Ishida, Y. Akiyama, R. Khashan, S. Bush, D. Fouches, A. Tropsha, J. Esquivel-Rodríguez, D. Kihara, P.B. Stranges, R. Jacak, B. Kuhlman, S.Y. Huang, X. Zou, S.J. Wodak // Journal of Molecular Biology.— 2011.— V.414.— Is.2.— P.289-302 [doi] 92 4.29(2017), 4.13(2016), 3.97(2015), 3.70(2014), 3.92(2013), 3.91(2012), 4.01(2011)
2011-09-26 Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets / J.H. Hsieh, S. Yin, S. Liu, A. Sedykh, N.V. Dokholyan, A. Tropsha // Journal of Chemical Information and Modeling.— 2011.— V.51.— Is.9.— P.2027-2035 [doi] 19 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2011-09-01 Local kernel canonical correlation analysis with application to virtual drug screening / D. Samarov, J.S. Marron, Y. Liu, C.M. Grulke, A. Tropsha // Annals of Applied Statistics.— 2011.— V.5.— Is.3.— P.2169-2196 [doi] 6 1.81(2017), 1.93(2016), 1.53(2015), 1.75(2014), 1.66(2013), 1.80(2012)
2011-08-15 Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches / Y.S. Low, T. Uehara, Y. Minowa, H. Yamada, Y. Ohno, T. Urushidani, A. Sedykh, E.N. Muratov, V. Kuzmin, D. Fourches, H. Zhu, I. Rusyn, A. Tropsha // Chemical Research in Toxicology.— 2011.— V.24.— Is.8.— P.1251-1262 [doi] 105 3.62(2017), 3.36(2016), 3.70(2015), 3.74(2014), 3.99(2013), 3.72(2012), 4.17(2011) Q1(2016)
2011-07-20 Development of kNN QSAR models for 3-arylisoquinoline antitumor agents / A. Tropsha, A. Golbraikh, W.J. Cho // Bulletin of the Korean Chemical Society.— 2011.— V.32.— Is.7.— P.2397-2404 [doi] 22 0.60(2017), 0.65(2016), 0.86(2015), 0.82(2014), 0.86(2013), 0.99(2012), 0.88(2011) Q3(2017), Q3(2016), Q3(2015), Q3(2014), Q3(2013), Q2(2012), Q3(2011)
2011-03-08 Application of QSAR and shape pharmacophore modeling approaches for targeted chemical library design. / J.O. Ebalunode, W. Zheng, A. Tropsha // Methods in molecular biology (Clifton, N.J.).— 2011.— V.685.— P.111-133 22 0.96(2017), 0.76(2016), 0.82(2015), 1.02(2014), 1.17(2013), 1.26(2012), 1.17(2011)
2011-03-07 Computational systems chemical biology. / T.I. Oprea, E.E. May, A. Leitão, A. Tropsha // Methods in molecular biology (Clifton, N.J.).— 2011.— V.672.— P.459-488 16 0.96(2017), 0.76(2016), 0.82(2015), 1.02(2014), 1.17(2013), 1.26(2012), 1.17(2011)
2011-03-01 Use of in Vitro HTS-derived concentration-response data as biological descriptors improves the accuracy of QSAR models of in Vivo Toxicity / A. Sedykh, H. Zhu, H. Tang, L. Zhang, A.M. Richard, I. Rusyn, A. Tropsha // Environmental Health Perspectives.— 2011.— V.119.— Is.3.— P.364-370 [doi] 54 6.07(2017), 5.62(2016), 5.58(2015), 5.13(2014), 4.92(2013), 4.77(2012), 4.56(2011)
2011-03-01 Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles / D. Fourches, D. Pu, A. Tropsha // Combinatorial Chemistry and High Throughput Screening.— 2011.— V.14.— Is.3.— P.217-225 [doi] 63 0.94(2017), 0.91(2016), 1.11(2015), 1.53(2014), 1.68(2013), 1.90(2012), 1.87(2011) Q3(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2010-12-27 Applicability domains for classification problems: Benchmarking of distance to models for ames mutagenicity set / I. Sushko, S. Novotarskyi, R. Körner, A.K. Pandey, A. Cherkasov, J. Li, P. Gramatica, K. Hansen, T. Schroeter, K.R. Müller, L. Xi, H. Liu, X. Yao, T. Öberg, F. Hormozdiari, P. Dao, C. Sahinalp, R. Todeschini, P. Polishchuk, A. Artemenko, V. Kuz'Min, T.M. Martin, D.M. Young, D. Fourches, E.N. Muratov, A. Tropsha, I.I. Baskin, D. Horvath, G. Marcou, C. Muller, A. Varnek, V.V. Prokopenko, I.V. Tetko // Journal of Chemical Information and Modeling.— 2010.— V.50.— Is.12.— P.2094-2111 [doi] 110 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2010-12-01 Chembench: A cheminformatics workbench / T. Walker, C.M. Grulke, D. Pozefsky, A. Tropsha // Bioinformatics.— 2010.— V.26.— Is.23.— P.3000-3001 [doi] 42 7.84(2017), 6.42(2016), 6.06(2015), 5.50(2014), 5.78(2013), 6.73(2012), 5.61(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2010-11-11 Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify novel receptor binders and putative valvulopathic compounds among common drugs / R. Hajjo, C.M. Grulke, A. Golbraikh, V. Setola, X.P. Huang, B.L. Roth, A. Tropsha // Journal of Medicinal Chemistry.— 2010.— V.53.— Is.21.— P.7573-7586 [doi] 24 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2010-10-26 Quantitative nanostructure - Activity relationship modeling / D. Fourches, D. Pu, C. Tassa, R. Weissleder, S.Y. Shaw, R.J. Mumper, A. Tropsha // ACS Nano.— 2010.— V.4.— Is.10.— P.5703-5712 [doi] 193 14.29(2017), 13.65(2016), 13.55(2015), 12.49(2014), 13.18(2013), 11.92(2012), 11.05(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2010-09-01 Functional neighbors: Inferring relationships between nonhomologous protein families using family-specific packing motifs / D. Bandyopadhyay, J. Huan, J. Liu, J. Prins, J. Snoeyink, W. Wang, A. Tropsha // IEEE Transactions on Information Technology in Biomedicine.— 2010.— V.14.— Is.5.— P.1137-1143 [doi] 2
2010-07-26 Trust, but verify: On the importance of chemical structure curation in cheminformatics and QSAR modeling research / D. Fourches, E.N. Muratov, A. Tropsha // Journal of Chemical Information and Modeling.— 2010.— V.50.— Is.7.— P.1189-1204 [doi] 242 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2010-07-12 Best practices for QSAR model development, validation, and exploitation / A. Tropsha // Molecular Informatics.— 2010.— V.29.— Is.6-7.— P.476-488 [doi] 568 1.86(2017), 1.85(2016), 1.83(2015), 1.58(2014), 2.23(2013), 2.17(2012), 2.13(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2010-04-19 Modeling liver-related adverse effects of drugs using k nearest neighbor quantitative structure-activity relationship method / A.D. Rodgers, H. Zhu, D. Fourches, I. Rusyn, A. Tropsha // Chemical Research in Toxicology.— 2010.— V.23.— Is.4.— P.724-732 [doi] 61 3.62(2017), 3.36(2016), 3.70(2015), 3.74(2014), 3.99(2013), 3.72(2012), 4.17(2011) Q1(2016)
2010-01-18 Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species / D. Fourches, J.C. Barnes, N.C. Day, P. Bradley, J.Z. Reed, A. Tropsha // Chemical Research in Toxicology.— 2010.— V.23.— Is.1.— P.171-183 [doi] 79 3.62(2017), 3.36(2016), 3.70(2015), 3.74(2014), 3.99(2013), 3.72(2012), 4.17(2011) Q1(2016)
2009-12-21 Quantitative structure-activity relationship modeling of rat acute toxicity by oral exposure / H. Zhu, T.M. Martin, L. Ye, A. Sedykh, D.M. Young, A. Tropsha // Chemical Research in Toxicology.— 2009.— V.22.— Is.12.— P.1913-1921 [doi] 75 3.62(2017), 3.36(2016), 3.70(2015), 3.74(2014), 3.99(2013), 3.72(2012), 4.17(2011) Q1(2016)
2009-12-01 Free online resources enabling crowd-sourced drug discovery / A.J. Williams, V. Tkachenko, C. Lipinski, A. Tropsha, S. Ekins // Drug Discovery World.— 2009.— V.11.— Is.1.— P.33-39 28 0.16(2017), 0.21(2016), 0.22(2015), 0.17(2014), 0.14(2013), 0.13(2012), 0.21(2011)
2009-11-01 Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications / D. Bandyopadhyay, J. Huan, J. Prins, J. Snoeyink, W. Wang, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2009.— V.23.— Is.11.— P.785-797 [doi] 6 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2009-11-01 Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development / D. Bandyopadhyay, J. Huan, J. Prins, J. Snoeyink, W. Wang, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2009.— V.23.— Is.11.— P.773-784 [doi] 11 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2009-08-31 A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents / H. Zhu, L. Ye, A.M. Richard, A. Golbraikh, F.A. Wright, I. Rusyn, A. Tropsha // Environmental Health Perspectives.— 2009.— V.117.— Is.8.— P.1257-1264 [doi] 32 6.07(2017), 5.62(2016), 5.58(2015), 5.13(2014), 4.92(2013), 4.77(2012), 4.56(2011)
2009-07-23 Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation / Y.K. Peterson, X.S. Wang, P.J. Casey, A. Tropsha // Journal of Medicinal Chemistry.— 2009.— V.52.— Is.14.— P.4210-4220 [doi] 25 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2009-06-22 Graph representation of molecular datasets: Applications to dataset visualization and comparison using graph indices / A. Tropsha, D. Fourches // Chemistry Central Journal.— 2009.— V.3.— Is.SUPPL. 1 [doi] 0
2009-05-01 A turning point for blood-brain barrier modeling / S. Ekins, A. Tropsha // Pharmaceutical Research.— 2009.— V.26.— Is.5.— P.1283-1284 [doi] 7 3.30(2017), 3.49(2016), 3.60(2015), 3.93(2014), 4.70(2013), 5.07(2012), 4.46(2011)
2009-02-23 Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation / H. Tang, X.S. Wang, X.P. Huang, B.L. Roth, K.V. Butler, A.P. Kozikowski, M. Jung, A. Tropsha // Journal of Chemical Information and Modeling.— 2009.— V.49.— Is.2.— P.461-476 [doi] 58 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2008-12-01 Functional neighbors: Inferring relationships between non-homologous protein families using family-specific packing motifs / D. Bandyopadhyay, J. Huan, J. Liu, J. Prins, J. Snoeyink, W. Wang, A. Tropsha // Proceedings - IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2008.— 2008.— P.199-206 [doi] 0
2008-11-15 HIV-1 protease function and structure studies with the simplicial neighborhood analysis of protein packing method / S. Zhang, A.H. Kaplan, A. Tropsha // Proteins: Structure, Function and Genetics.— 2008.— V.73.— Is.3.— P.742-753 [doi] 3 2.29(2017), 2.25(2016), 2.40(2015), 2.55(2014), 3.21(2013), 3.28(2012), 3.08(2011)
2008-09-01 Critical assessment of QSAR models of environmental toxicity against tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection / I.V. Tetko, I. Sushko, A.K. Pandey, H. Zhu, A. Tropsha, E. Papa, T. Öberg, R. Todeschini, D. Fourches, A. Varnek // Journal of Chemical Information and Modeling.— 2008.— V.48.— Is.9.— P.1733-1746 [doi] 214 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2008-08-01 QSAR modeling of the blood-brain barrier permeability for diverse organic compounds / L. Zhang, H. Zhu, T.I. Oprea, A. Golbraikh, A. Tropsha // Pharmaceutical Research.— 2008.— V.25.— Is.8.— P.1902-1914 [doi] 102 3.30(2017), 3.49(2016), 3.60(2015), 3.93(2014), 4.70(2013), 5.07(2012), 4.46(2011)
2008-05-01 Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F / X.S. Wang, H. Tang, A. Golbraikh, A. Tropsha // Journal of Chemical Information and Modeling.— 2008.— V.48.— Is.5.— P.997-1013 [doi] 25 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2008-04-01 Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis / H. Zhu, A. Tropsha, D. Fourches, A. Varnek, E. Papa, P. Gramatical, T. Öberg, P. Dao, A. Cherkasov, I.V. Tetko // Journal of Chemical Information and Modeling.— 2008.— V.48.— Is.4.— P.766-784 [doi] 154 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2008-04-01 Use of cell viability assay date improves the prediction accuracy of conventional quantitative structure-activity relationships models of animal carcinogenicity / H. Zhu, I. Rusyn, A.M. Richard, A. Tropsha // Environmental Health Perspectives.— 2008.— V.116.— Is.4.— P.506-513 [doi] 54 6.07(2017), 5.62(2016), 5.58(2015), 5.13(2014), 4.92(2013), 4.77(2012), 4.56(2011)
2008-04-01 Distributed chemical computing using ChemStar: An open source java remote method invocation architecture applied to large scale molecular data from PubChem / M. Karthikeyan, S. Krishnan, A.K. Pandey, A. Bender, A. Tropsha // Journal of Chemical Information and Modeling.— 2008.— V.48.— Is.4.— P.691-703 [doi] 12 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2008-03-13 Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening / J.H. Hsieh, X.S. Wang, D. Teotico, A. Golbraikh, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2008.— V.22.— Is.9.— P.593-609 [doi] 25 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2007-12-01 Predictive QSAR modeling workflow, model applicability domains, and virtual screening / A. Tropsha, A. Golbraikh // Current Pharmaceutical Design.— 2007.— V.13.— Is.34.— P.3494-3504 [doi] 214 2.61(2017), 2.82(2016), 3.01(2015), 3.26(2014), 3.41(2013), 3.67(2012), 3.96(2011)
2007-01-01 Systems chemical biology / T.I. Oprea, A. Tropsha, J.L. Faulon, M.D. Rintoul // Nature Chemical Biology.— 2007.— V.3.— Is.8.— P.447-450 [doi] 106 10.12(2017), 9.41(2016), 9.11(2015), 8.78(2014), 8.55(2013), 9.14(2012), 8.61(2011)
2007-01-01 A topological characterization of protein structure / B. Krishnamoorthy, S. Provan, A. Tropsha // Springer Optimization and Its Applications.— 2007.— V.7.— P.431-454 [doi] 5 0.25(2017), 0.08(2016)
2007-01-01 Antitumor agents 252. Application of validated QSAR models to database mining: Discovery of novel tylophorine derivatives as potential anticancer agents / S. Zhang, L. Wei, K. Bastow, W. Zheng, A. Brossi, K.H. Lee, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2007.— V.21.— Is.1-3.— P.97-112 [doi] 70 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2006-12-01 Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening / A. Tropsha // Annual Reports in Computational Chemistry.— 2006.— V.2.— Is.C.— P.113-126 [doi] 14 1.50(2017), 0.83(2016), 2.06(2015), 1.25(2014), 0.77(2013), 1.54(2012), 1.81(2011) Q2(2017), Q3(2016), Q2(2015), Q2(2014), Q3(2013), Q2(2012), Q2(2011)
2006-12-01 QSAR modeling of GPCR ligands: methodologies and examples of applications. / A. Tropsha, S.X. Wang // Ernst Schering Foundation symposium proceedings.— 2006.— Is.2.— P.49-73 13
2006-12-01 Distance-based identification of structure motifs in proteins using constrained frequent subgraph mining. / J. Huan, D. Bandyopadhyay, J. Prins, J. Snoeyink, A. Tropsha, W. Wang // Computational systems bioinformatics / Life Sciences Society. Computational Systems Bioinformatics Conference.— 2006.— P.227-238 16
2006-12-01 Target, chemical and bioactivity databases - integration is key / T.I. Oprea, A. Tropsha // Drug Discovery Today: Technologies.— 2006.— V.3.— Is.4.— P.357-365 [doi] 35 2.21(2017), 2.64(2016), 2.78(2015), 2.27(2014), 2.07(2013), 1.54(2012), 1.19(2011)
2006-12-01 Calculation of the relative binding affinity of enzyme inhibitors using the generalized linear response method / X. Chen, A. Tropsha // Journal of Chemical Theory and Computation.— 2006.— V.2.— Is.5.— P.1435-1443 [doi] 5 5.25(2017), 5.37(2016), 5.65(2015), 5.63(2014), 5.41(2013), 5.34(2012), 5.82(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2006-12-01 Cheminformatics and drug discovery / T.I. Oprea, A. Tropsha // Drug Discovery Today: Technologies.— 2006.— V.3.— Is.4.— P.355-356 [doi] 1 2.21(2017), 2.64(2016), 2.78(2015), 2.27(2014), 2.07(2013), 1.54(2012), 1.19(2011)
2006-11-30 QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation / J.R. Votano, M. Parham, L.M. Hall, L.H. Hall, L.B. Kier, S. Oloff, A. Tropsha // Journal of Medicinal Chemistry.— 2006.— V.49.— Is.24.— P.7169-7181 [doi] 86 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2006-11-01 Predictive quantitative structure-activity relationship modeling / A. Tropsha // Comprehensive Medicinal Chemistry II.— 2006.— V.4.— P.149-165 9
2006-10-01 Novel ligands for the human histamine H1 receptor: Synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes / O.M. Ghoneim, J.A. Legere, A. Golbraikh, A. Tropsha, R.G. Booth // Bioorganic and Medicinal Chemistry.— 2006.— V.14.— Is.19.— P.6640-6658 [doi] 20 2.90(2017), 2.96(2016), 3.00(2015), 2.87(2014), 3.08(2013), 3.12(2012), 3.09(2011)
2006-09-01 A novel Automated Lazy Learning QSAR (ALL-QSAR) approach: Method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models / S. Zhang, A. Golbraikh, S. Oloff, H. Kohn, A. Tropsha // Journal of Chemical Information and Modeling.— 2006.— V.46.— Is.5.— P.1984-1995 [doi] 142 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2006-09-01 Why academic drug discovery makes sense [2] / A.P. Kozikowski, B.L. Roth, A. Tropsha // Science.— 2006.— V.313.— Is.5791.— P.1235-1236 22 15.85(2017), 14.39(2016), 13.12(2015), 12.68(2014), 12.43(2013), 12.39(2012), 11.97(2011) Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2006-06-01 Structure-based function inference using protein family-specific fingerprints / D. Bandyopadhyay, J. Huan, J. Liu, J. Prins, J. Snoeyink, W. Wang, A. Tropsha // Protein Science.— 2006.— V.15.— Is.6.— P.1537-1543 [doi] 26 2.63(2017), 2.68(2016), 2.99(2015), 2.77(2014), 2.96(2013), 2.76(2012), 2.94(2011)
2006-05-04 Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces / S. Zhang, A. Golbraikh, A. Tropsha // Journal of Medicinal Chemistry.— 2006.— V.49.— Is.9.— P.2713-2724 [doi] 55 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2006-05-01 Combinatorial QSAR modeling of P-glycoprotein substrates / P. De Cerqueira Lima, A. Golbraikh, S. Oloff, Y. Xiao, A. Tropsha // Journal of Chemical Information and Modeling.— 2006.— V.46.— Is.3.— P.1245-1254 [doi] 112 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2006-03-01 Chemometric analysis of ligand receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI) / S. Oloff, S. Zhang, N. Sukumar, C. Breneman, A. Tropsha // Journal of Chemical Information and Modeling.— 2006.— V.46.— Is.2.— P.844-851 [doi] 45 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2005-12-01 Biogeometry: Applications of computational geometry to molecular structure / A. Tropsha, H. Edelsbrunner // Proceedings of the Pacific Symposium on Biocomputing 2005, PSB 2005.— 2005.— P.1-3 0
2005-11-17 Application of validated QSAR models of D1 dopaminergic antagonists for database mining / S. Oloff, R.B. Mailman, A. Tropsha // Journal of Medicinal Chemistry.— 2005.— V.48.— Is.23.— P.7322-7332 [doi] 72 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2005-07-01 Comparing graph representations of protein structure for mining family-specific residue-based packing motifs / J. Huan, D. Bandyopadhyay, W. Wang, J. Snoeyink, J. Prins, A. Tropsha // Journal of Computational Biology.— 2005.— V.12.— Is.6.— P.657-671 [doi] 51 1.16(2017), 1.74(2016), 2.41(2015), 1.76(2014), 1.75(2013), 1.88(2012), 1.86(2011)
2005-05-19 Application of Predictive QSAR Models to Database Mining / A. Tropsha // Chemoinformatics in Drug Discovery.— 2005.— V.23.— P.437-455 [doi] 25
2005-05-01 K nearest neighbors QSAR modeling as a variational problem: Theory and applications / P. Itskowitz, A. Tropsha // Journal of Chemical Information and Modeling.— 2005.— V.45.— Is.3.— P.777-785 [doi] 39 3.90(2017), 3.84(2016), 4.27(2015), 3.88(2014), 4.40(2013), 4.22(2012), 4.30(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2005-04-01 Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining / J.L. Medina-Franco, A. Golbraikh, S. Oloff, R. Castillo, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2005.— V.19.— Is.4.— P.229-242 [doi] 33 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2005-02-01 QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors / A. Kovatcheva, A. Golbraikh, S. Oloff, J. Feng, W. Zheng, A. Tropsha // SAR and QSAR in Environmental Research.— 2005.— V.16.— Is.1-2.— P.93-102 [doi] 22 1.96(2017), 1.57(2016), 1.62(2015), 1.37(2014), 1.94(2013), 1.72(2012), 1.97(2011) Q2(2016)
2005-01-01 Biogeometry: applications of computational geometry to molecular structure. / A. Tropsha, H. Edelsbrunner // Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.— 2005.— P.1-3 0
2004-12-01 Novel automated, grid based, web accessible technology for computer-aided drug discovery / S. Oloff, E. Reihl, A. Tropsha, C. Kessler, T. O'Brien, M. Blocksome, M. Gombar, V. Batra, R. Dulaney // Technology for Life: North Carolina Symposium on Biotechnology and Bioinformatics - 2004 Proceedings.— 2004.— P.141-152 0
2004-10-01 Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst™ HypoGen and k-nearest neighbor QSAR methods / Z. Xiao, S. Varma, Y. Xiao, A. Tropsha // Journal of Molecular Graphics and Modelling.— 2004.— V.23.— Is.2.— P.129-138 [doi] 23 1.81(2017), 1.77(2016), 1.87(2015), 1.90(2014), 2.23(2013), 2.28(2012), 2.21(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2004-09-01 Three new consensus QSAR models for the prediction of Ames genotoxicity / J.R. Votano, M. Parham, L.H. Hall, L.B. Kier, S. Oloff, A. Tropsha, Q. Xie, W. Tong // Mutagenesis.— 2004.— V.19.— Is.5.— P.365-377 [doi] 113 2.61(2017), 2.42(2016), 2.44(2015), 3.41(2014), 3.60(2013), 3.51(2012), 3.48(2011)
2004-09-01 Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method / D.B. Sherman, S. Zhang, J.B. Pitner, A. Tropsha // Proteins: Structure, Function and Genetics.— 2004.— V.56.— Is.4.— P.828-838 [doi] 8 2.29(2017), 2.25(2016), 2.40(2015), 2.55(2014), 3.21(2013), 3.28(2012), 3.08(2011)
2004-06-01 Mining protein family specific residue packing patterns from protein structure graphs / J. Huan, W. Wang, D. Bandyopadhyay, J. Snoeyink, J. Prins, A. Tropsha // Proceedings of the Annual International Conference on Computational Molecular Biology, RECOMB.— 2004.— V.8.— P.308-315 83
2004-04-27 A Conformational Change in Heparan Sulfate 3-O-Sulfotransferase-1 Is Induced by Binding to Heparan Sulfate / S.C. Edavettal, K. Carrick, R.R. Shah, L.C. Pedersen, A. Tropsha, R.M. Pope, J. Liu // Biochemistry.— 2004.— V.43.— Is.16.— P.4680-4688 [doi] 10 2.92(2017), 2.80(2016), 3.02(2015), 2.96(2014), 3.28(2013), 3.33(2012), 3.30(2011)
2004-04-22 Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds / M. Shen, C. Béguin, A. Golbraikh, J.P. Stables, H. Kohn, A. Tropsha // Journal of Medicinal Chemistry.— 2004.— V.47.— Is.9.— P.2356-2364 [doi] 115 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2004-01-01 Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods / C. Ng, Y. Xiao, W. Putnam, B. Lum, A. Tropsha // Journal of Pharmaceutical Sciences.— 2004.— V.93.— Is.10.— P.2535-2544 [doi] 33 3.01(2017), 2.91(2016), 2.84(2015), 3.01(2014), 3.42(2013), 3.48(2012), 3.35(2011) Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2004-01-01 Combinatorial QSAR of ambergris fragrance compounds / A. Kovatcheva, A. Golbraikh, S. Oloff, Y. Xiao, W. Zheng, P. Wolschann, G. Buchbauer, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 2004.— V.44.— Is.2.— P.582-595 77
2004-01-01 Autoimmunity is triggered by cPR-3(105-201), a protein complementary to human autoantigen proteinase-3 / W.F. Pendergraft, G.A. Preston, R.R. Shah, A. Tropsha, C.W. Carter, J.C. Jennette, R.J. Falk // Nature Medicine.— 2004.— V.10.— Is.1.— P.72-79 [doi] 250 16.81(2017), 14.43(2016), 14.24(2015), 12.23(2014), 9.59(2013), 8.60(2012), 8.57(2011) Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2004-01-01 Accurate classification of protein structural families using coherent subgraph analysis. / J. Huan, W. Wang, A. Washington, J. Prins, R.R. Shah, A. Tropsha // Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.— 2004.— P.411-422 34
2003-08-12 Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations / B. Krishnamoorthy, A. Tropsha // Bioinformatics.— 2003.— V.19.— Is.12.— P.1540-1548 [doi] 87 7.84(2017), 6.42(2016), 6.06(2015), 5.50(2014), 5.78(2013), 6.73(2012), 5.61(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2003-07-03 Development and validation of κ-nearest-neighbor QSPR models of metabolic stability of drug candidates / M. Shen, Y. Xiao, A. Golbraikh, V.K. Gombar, A. Tropsha // Journal of Medicinal Chemistry.— 2003.— V.46.— Is.14.— P.3013-3020 [doi] 123 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2003-02-01 Rational selection of training and test sets for the development of validated QSAR models / A. Golbraikh, M. Shen, Z. Xiao, Y. Xiao, K.H. Lee, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2003.— V.17.— Is.2-4.— P.241-253 [doi] 396 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2003-01-01 Simplicial Neighborhood Analysis of Protein Packing (SNAPP): A Computational Geometry Approach to Studying Proteins / A. Tropsha, C.W. Carter, S. Cammer, I.I. Vaisman // Methods in Enzymology.— 2003.— V.374.— P.509-544 [doi] 28 1.96(2017), 1.83(2016), 1.95(2015), 1.90(2014), 2.09(2013), 2.08(2012), 1.85(2011)
2003-01-01 The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models / A. Tropsha, P. Gramatica, V.K. Gombar // QSAR and Combinatorial Science.— 2003.— V.22.— Is.1.— P.69-77 1226
2003-01-01 QSAR modeling using chirality descriptors derived from molecular topology / A. Golbraikh, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 2003.— V.43.— Is.1.— P.144-154 [doi] 92
2002-07-01 Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis / A. Golbraikh, D. Bonchev, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 2002.— V.42.— Is.4.— P.769-787 [doi] 45
2002-06-20 Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods / M. Shen, A. LeTiran, Y. Xiao, A. Golbraikh, H. Kohn, A. Tropsha // Journal of Medicinal Chemistry.— 2002.— V.45.— Is.13.— P.2811-2823 [doi] 107 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2002-05-23 Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method / Z. Xiao, Y. Xiao, J. Feng, A. Golbraikh, A. Tropsha, K.H. Lee // Journal of Medicinal Chemistry.— 2002.— V.45.— Is.11.— P.2294-2309 [doi] 79 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2002-05-01 Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection / A. Golbraikh, A. Tropsha // Journal of Computer-Aided Molecular Design.— 2002.— V.16.— Is.5-6.— P.357-369 [doi] 285 2.70(2017), 3.23(2016), 3.02(2015), 2.84(2014), 2.82(2013), 3.13(2012), 3.17(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2002-04-25 Designing focused libraries for drug discovery: Hit to lead to drug / A. Tropsha, C.H. Reynolds // Journal of Molecular Graphics and Modelling.— 2002.— V.20.— Is.6.— P.427-428 [doi] 10 1.81(2017), 1.77(2016), 1.87(2015), 1.90(2014), 2.23(2013), 2.28(2012), 2.21(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2002-01-09 Beware of q2! / A. Golbraikh, A. Tropsha // Journal of Molecular Graphics and Modelling.— 2002.— V.20.— Is.4.— P.269-276 [doi] 2278 1.81(2017), 1.77(2016), 1.87(2015), 1.90(2014), 2.23(2013), 2.28(2012), 2.21(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2002-01-01 Rational principles of compound selection for combinatorial library design / A. Tropsha, W. Zheng // Combinatorial Chemistry and High Throughput Screening.— 2002.— V.5.— Is.2.— P.111-123 25 0.94(2017), 0.91(2016), 1.11(2015), 1.53(2014), 1.68(2013), 1.90(2012), 1.87(2011) Q3(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2001-12-01 Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms / C.H. Reynolds, A. Tropsha, L.B. Pfahler, R. Druker, S. Chakravorty, G. Ethiraj, W. Zheng // Journal of Chemical Information and Computer Sciences.— 2001.— V.41.— Is.6.— P.1470-1477 [doi] 25
2001-08-24 Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations / C.W. Carter, B.C. Lefebvre, S. Cammer, A. Tropsha, M.H. Edgell // Journal of Molecular Biology.— 2001.— V.311.— Is.4.— P.625-638 [doi] 98 4.29(2017), 4.13(2016), 3.97(2015), 3.70(2014), 3.92(2013), 3.91(2012), 4.01(2011)
2001-06-26 Accurate prediction of the bound conformation of galanthamine in the active site of Torpedo californica acetylcholinesterase using molecular docking / C. Pilger, C. Bartolucci, D. Lamba, A. Tropsha, G. Fels // Journal of Molecular Graphics and Modelling.— 2001.— V.19.— Is.3-4.— P.288-296 [doi] 44 1.81(2017), 1.77(2016), 1.87(2015), 1.90(2014), 2.23(2013), 2.28(2012), 2.21(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2001-05-21 Identification of the descriptor pharmacophores using variable selection QSAR: Applications to database mining / A. Tropsha, W. Zheng // Current Pharmaceutical Design.— 2001.— V.7.— Is.7.— P.599-612 [doi] 50 2.61(2017), 2.82(2016), 3.01(2015), 3.26(2014), 3.41(2013), 3.67(2012), 3.96(2011)
2001-05-01 Lattice protein folding with two and four-body statistical potentials / H.H. Gan, A. Tropsha, T. Schlick // Proteins: Structure, Function and Genetics.— 2001.— V.43.— Is.2.— P.161-174 [doi] 39 2.29(2017), 2.25(2016), 2.40(2015), 2.55(2014), 3.21(2013), 3.28(2012), 3.08(2011)
2001-01-01 Novel Chirality Descriptors Derived from Molecular Topology / A. Golbraikh, D. Bonchev, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 2001.— V.41.— Is.1.— P.147-158 [doi] 103
2000-10-01 Generating folded protein structures with a lattice chain growth algorithm / H.H. Gan, A. Tropsha, T. Schlick // Journal of Chemical Physics.— 2000.— V.113.— Is.13.— P.5511-5524 [doi] 12 2.50(2017), 2.13(2016), 1.98(2015), 2.54(2014), 2.95(2013), 2.86(2012), 3.07(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q1(2011)
2000-07-12 Recent trends in computer-aided drug discovery / A. Tropsha // Current Opinion in Drug Discovery and Development.— 2000.— V.3.— Is.3.— P.310-313 8
2000-01-27 Antitumor agents. 199. Three-dimensional quantitative structure-activity relationship study of the colchicine binding site ligands using comparative molecular field analysis / S.X. Zhang, J. Feng, S.C. Kuo, A. Brossi, E. Hamel, A. Tropsha, K.H. Lee // Journal of Medicinal Chemistry.— 2000.— V.43.— Is.2.— P.167-176 [doi] 106 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2000-01-01 Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle / W. Zheng, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 2000.— V.40.— Is.1.— P.185-194 364
2000-01-01 Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection / A. Golbraikh, A. Tropsha // Molecular Diversity.— 2000.— V.5.— Is.4.— P.231-243 [doi] 123 2.15(2017), 1.86(2016), 1.98(2015), 2.03(2014), 2.53(2013), 2.87(2012), 2.77(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q2(2013), Q1(2012), Q2(2011)
2000-01-01 An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization / X. Dexuan, A. Tropsha, T. Schlick // Journal of Chemical Information and Computer Sciences.— 2000.— V.40.— Is.1.— P.167-177 27
1999-12-01 The effect of region size on CoMFA analyses / E.C. Bucholtz, A. Tropsha // Medicinal Chemistry Research.— 1999.— V.9.— Is.9.— P.675-685 7 1.61(2017), 1.39(2016), 1.46(2015), 1.46(2014), 1.42(2013), 1.34(2012), 1.13(2011)
1999-12-01 "New tricks for an old dog": Development and application of novel QSAR methods for rational design of combinatorial chemical libraries and database mining / A. Tropsha, S.J. Cho, W. Zheng // ACS Symposium Series.— 1999.— V.719.— P.198-211 17 0.35(2017), 0.23(2016), 0.17(2015), 0.18(2014) Q4(2017), Q4(2016), Q4(2015), Q4(2014)
1999-12-01 Automated pharmacophore identification for large chemical data sets / X. Chen, A. Rusinko, A. Tropsha, S.S. Young // Journal of Chemical Information and Computer Sciences.— 1999.— V.39.— Is.5.— P.887-896 79
1999-09-01 The 'random-coil' state of proteins: Comparison of database statistics and molecular simulations / T.M. O'Connell, L. Wang, A. Tropsha, J. Hermans // Proteins: Structure, Function and Genetics.— 1999.— V.36.— Is.4.— P.407-418 [doi] 26 2.29(2017), 2.25(2016), 2.40(2015), 2.55(2014), 3.21(2013), 3.28(2012), 3.08(2011)
1999-08-26 Quantitative structure-activity relationship modeling of dopamine D1 antagonists using comparative molecular field analysis, genetic algorithms- partial least-squares, and K nearest neighbor methods / B. Hoffman, S.J. Cho, W. Zheng, S. Wyrick, D.E. Nichols, R.B. Mailman, A. Tropsha // Journal of Medicinal Chemistry.— 1999.— V.42.— Is.17.— P.3217-3226 [doi] 88 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1999-08-12 Synthesis, evaluation, and comparative molecular field analysis of 1- phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H1 receptors / E.C. Bucholtz, R.L. Brown, A. Tropsha, R.G. Booth, S. Wyrick // Journal of Medicinal Chemistry.— 1999.— V.42.— Is.16.— P.3041-3054 [doi] 36 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1999-01-01 Generalized linear response method: Application to hydration free energy calculations / X. Chen, A. Tropsha // Journal of Computational Chemistry.— 1999.— V.20.— Is.8.— P.749-759 4 3.07(2017), 3.51(2016), 3.81(2015), 3.78(2014), 4.15(2013), 4.43(2012), 4.47(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1999-01-01 Rational combinatorial library design. 3. Simulated annealing guided evaluation (SAGE) of molecular diversity: A novel computational tool for universal library design and database mining / W. Zheng, S.J. Cho, C.L. Waller, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 1999.— V.39.— Is.4.— P.738-746 [doi] 45
1998-12-01 Cross-Validated R2 Guided Region Selection for CoMFA Studies / A. Tropsha, S.J. Cho // Perspectives in Drug Discovery and Design.— 1998.— V.12--14.— P.57-69 21
1998-06-12 Antitumor Agents. 183. Syntheses, Conformational Analyses, and Antitubulin Activity of Allothiocolchicinoids / Q. Shi, K. Chen, X. Chen, A. Brossi, P. Verdier-Pinard, E. Hamel, A.T. McPhail, A. Tropsha, K.H. Lee // Journal of Organic Chemistry.— 1998.— V.63.— Is.12.— P.4018-4025 27 4.55(2017), 4.59(2016), 4.69(2015), 4.69(2014), 4.51(2013), 4.31(2012), 4.43(2011)
1998-06-09 Molecular cloning and characterization of an invertebrate cellular retinoic acid binding protein / S.G. Mansfield, S. Cammer, S.C. Alexander, D.P. Muehleisen, R.S. Gray, A. Tropsha, W.E. Bollenbacher // Proceedings of the National Academy of Sciences of the United States of America.— 1998.— V.95.— Is.12.— P.6825-6830 [doi] 38 8.59(2017), 8.56(2016), 8.84(2015), 8.86(2014), 9.50(2013), 9.49(2012), 9.31(2011)
1998-01-01 Rational design of a targeted combinatorial chemical library with opiatelike activity / W. Zheng, S.J. Cho, A. Tropsha // International Journal of Quantum Chemistry.— 1998.— V.69.— Is.1.— P.65-75 7 2.51(2017), 2.24(2016), 1.64(2015), 1.20(2014), 1.13(2013), 1.26(2012), 1.21(2011) Q2(2017), Q2(2016), Q2(2015), Q3(2014), Q3(2013), Q3(2012), Q3(2011)
1998-01-01 Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches / S.J. Cho, W. Zheng, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 1998.— V.38.— Is.2.— P.259-268 65
1998-01-01 Rational combinatorial library design. 1. Focus-2D: A new approach to the design of targeted combinatorial chemical libraries / W. Zheng, S.J. Cho, A. Tropsha // Journal of Chemical Information and Computer Sciences.— 1998.— V.38.— Is.2.— P.251-258 70
1998-01-01 Focus-2D: a new approach to the design of targeted combinatorial chemical libraries. / S.J. Cho, W. Zheng, A. Tropsha // Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.— 1998.— P.305-316 5
1997-01-01 A new approach to protein fold recognition based on Delaunay tessellation of protein structure. / W. Zheng, S.J. Cho, I.I. Vaisman, A. Tropsha // Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.— 1997.— P.486-497 22
1996-12-20 Structure-based alignment and comparative molecular field analysis of acetylcholinesterase inhibitors / S.J. Cho, M.L. Serrano Garsia, J. Bier, A. Tropsha // Journal of Medicinal Chemistry.— 1996.— V.39.— Is.26.— P.5064-5071 [doi] 76 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1996-12-01 Statistical geometry analysis of proteins: implications for inverted structure prediction. / A. Tropsha, R.K. Singh, I.I. Vaisman, W. Zheng // Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.— 1996.— P.614-623 23
1996-12-01 Energetic decomposition of the α-helix-coil equilibrium of a dynamic model system / L. Wang, T.M. O'Connell, A. Tropsha, J. Hermans // Biopolymers.— 1996.— V.39.— Is.4.— P.479-489 20 1.91(2017), 1.83(2016), 2.29(2015), 2.37(2014), 2.48(2013), 2.41(2012), 2.55(2011) Q1(2016)
1996-09-20 Molecular simulations of β-sheet twisting / L. Wang, T.M. O'Connell, A. Tropsha, J. Hermans // Journal of Molecular Biology.— 1996.— V.262.— Is.2.— P.283-293 [doi] 38 4.29(2017), 4.13(2016), 3.97(2015), 3.70(2014), 3.92(2013), 3.91(2012), 4.01(2011)
1996-03-29 Antitumor agents. 163. Three-dimensional quantitative structure-activity relationship study of 4′-O-demethylepipodophyllotoxin analogs using the modified CoMFA/q2-GRS approach / S.J. Cho, A. Tropsha, M. Sufness, Y.C. Cheng, K.H. Lee // Journal of Medicinal Chemistry.— 1996.— V.39.— Is.7.— P.1383-1395 85 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1996-01-05 Conformational analysis of D1 dopamine receptor agonists: Pharmacophore assessment and receptor mapping / D.M. Mottola, S. Laiter, V.J. Watts, A. Tropsha, S. Wyrick, D.E. Nichols, R.B. Mailman // Journal of Medicinal Chemistry.— 1996.— V.39.— Is.1.— P.285-296 [doi] 54 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1995-12-01 Rapid protein structure classification using one-dimensional structure profiles on the BioSCAN parallel computer / D.L. Hoffman, S. Laiter, R.K. Singh, I.I. Vaisman, A. Tropsha // Bioinformatics.— 1995.— V.11.— Is.6.— P.675-679 [doi] 3 7.84(2017), 6.42(2016), 6.06(2015), 5.50(2014), 5.78(2013), 6.73(2012), 5.61(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1995-11-21 Thermodynamic parameters for the helix-coil transition of oligopeptides: Molecular dynamics simulation with the peptide growth method / L. Wang, T.M. O'Connell, A. Tropsha, J. Hermans // Proceedings of the National Academy of Sciences of the United States of America.— 1995.— V.92.— Is.24.— P.10924-10928 [doi] 24 8.59(2017), 8.56(2016), 8.84(2015), 8.86(2014), 9.50(2013), 9.49(2012), 9.31(2011)
1995-03-01 Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method To Achieve Consistent Results / S.J. Cho, A. Tropsha // Journal of Medicinal Chemistry.— 1995.— V.38.— Is.7.— P.1060-1066 [doi] 276 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1995-02-20 Semi-empirical calculations of intramolecular acyl transfer in cis-enols of O-aroyl acetylacetones / K. Krishnaswami, A. Tropsha, P.C. Smith // Journal of Molecular Structure: THEOCHEM.— 1995.— V.332.— Is.1-2.— P.85-91 [doi] 0
1995-01-01 Relative Binding Free Energies of Peptide Inhibitors of HIV-1 Protease: The Influence of the Active Site Protonation State / X. Chen, A. Tropsha // Journal of Medicinal Chemistry.— 1995.— V.38.— Is.1.— P.42-48 [doi] 49 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1995-01-01 Free Energies for Folding and Refolding of Four Types of β Turns: Simulation of the Role of D/L Chirality / Y. Yan, B.W. Erickson, A. Tropsha // Journal of the American Chemical Society.— 1995.— V.117.— Is.29.— P.7592-7599 [doi] 26 14.05(2017), 13.18(2016), 12.81(2015), 11.92(2014), 11.38(2013), 10.37(2012), 9.94(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1995-01-01 Pseudotorsional OCCO backbone angle as a single descriptor of protein secondary structure / S. Laiter, I.I. Vaisman, A. Tropsha, D.L. Hoffman, R.K. Singh // Protein Science.— 1995.— V.4.— Is.8.— P.1633-1643 [doi] 10 2.63(2017), 2.68(2016), 2.99(2015), 2.77(2014), 2.96(2013), 2.76(2012), 2.94(2011)
1994-05-01 Antitumor Agents. 152. In Vitro Inhibitory Activity of Etoposide Derivative NPF Against Human Tumor Cell Lines and a Study of Its Conformation by X-ray Crystallography, Molecular Modeling, and NMR Spectroscopy / Y.L. Zhang, A. Tropsha, A.T. McPhail, K.H. Lee // Journal of Medicinal Chemistry.— 1994.— V.37.— Is.10.— P.1460-1464 [doi] 38 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
1994-03-30 Modelling the auxin-binding site of auxin-binding protein 1 of maize / M.D. Edgerton, A. Tropsha, A.M. Jones // Phytochemistry.— 1994.— V.35.— Is.5.— P.1111-1123 [doi] 41 3.20(2017), 3.18(2016), 3.00(2015), 3.07(2014), 3.63(2013), 3.52(2012), 3.37(2011) Q1(2016)
1994-01-01 Distance dependence of water structure around model solutes / I.I. Vaisman, F.K. Brown, A. Tropsha // Journal of Physical Chemistry.— 1994.— V.98.— Is.21.— P.5559-5564 54
1994-01-01 Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations / X. Chen, L. Bartolotti, K. Ishaq, A. Tropsha // Journal of Computational Chemistry.— 1994.— V.15.— Is.3.— P.333-345 [doi] 9 3.07(2017), 3.51(2016), 3.81(2015), 3.78(2014), 4.15(2013), 4.43(2012), 4.47(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1994-01-01 Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds / J.E. Rozzelle, A. Tropsha, B.W. Erickson // Protein Science.— 1994.— V.3.— Is.2.— P.345-355 [doi] 12 2.63(2017), 2.68(2016), 2.99(2015), 2.77(2014), 2.96(2013), 2.76(2012), 2.94(2011)
1993-01-01 Free energies for refolding of the common β turn into the inverse-common β turn: Simulation of the role of D/L chirality / Y. Yan, A. Tropsha, J. Hermans, B.W. Erickson // Proceedings of the National Academy of Sciences of the United States of America.— 1993.— V.90.— Is.16.— P.7898-7902 27 8.59(2017), 8.56(2016), 8.84(2015), 8.86(2014), 9.50(2013), 9.49(2012), 9.31(2011)
1992-01-01 Application of free energy simulations to the binding of a transition-state-analogue inhibitor to HTV protease / A. Tropsha, J. Hermans // Protein Engineering, Design and Selection.— 1992.— V.5.— Is.1.— P.29-33 [doi] 49 2.10(2017), 2.09(2016), 2.46(2015), 2.45(2014), 2.49(2013), 2.83(2012), 2.77(2011) Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1992-01-01 Making sense from antisense: A review of experimental data and developing ideas on sense–antisense peptide recognition / A. Tropsha, J.S. Kizer, I.M. Chaiken // Journal of Molecular Recognition.— 1992.— V.5.— Is.2.— P.43-54 [doi] 45 2.05(2017), 2.03(2016), 2.22(2015), 2.12(2014), 2.40(2013), 2.55(2012), 2.73(2011)
1991-01-31 A motif found in propeptides and prohormones that may target them to secretory vesicles / J.S. Kizer, A. Tropsha // Biochemical and Biophysical Research Communications.— 1991.— V.174.— Is.2.— P.586-592 [doi] 37 2.62(2017), 2.51(2016), 2.43(2015), 2.37(2014), 2.62(2013), 2.65(2012), 2.65(2011)
1991-01-01 Do interhelical side chain-backbone hydrogen bonds participate in formation of leucine zipper coiled coils? / A. Tropsha, J. Phillip Bowen, F.K. Brown, J.S. Kizer // Proceedings of the National Academy of Sciences of the United States of America.— 1991.— V.88.— Is.21.— P.9488-9492 14 8.59(2017), 8.56(2016), 8.84(2015), 8.86(2014), 9.50(2013), 9.49(2012), 9.31(2011)
1985-10-01 Structure-activity relationship in the series of muscarinic acetylcholine receptor agonists: three types of agonist-receptor complexes / A. Tropsha, S.V. Nizhniǐ, L.S. Iaguzhinskiǐ // Bioorganicheskaia khimiia.— 1985.— V.11.— Is.10.— P.1391-1401 0 0.17(2016), 0.20(2015), 0.17(2014), 0.21(2013), 0.30(2012), 0.30(2011) Q4(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q3(2011)
1985-10-01 Structure-activity relationship in the series of muscarinic acetylcholine receptor antagonists: four types of antagonist-receptor binding / A. Tropsha, S.V. Nizhniǐ, L.S. Iaguzhinskiǐ // Bioorganicheskaia khimiia.— 1985.— V.11.— Is.10.— P.1402-1416 5 0.17(2016), 0.20(2015), 0.17(2014), 0.21(2013), 0.30(2012), 0.30(2011) Q4(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q3(2011)
1984-12-01 Iodine-containing hormones-Dipole modifiers of phospholipid membranes / M.V. Tsybul'skaya, Y.N. Antonenko, A. Tropsha, L.S. Yaguzhinskii // Biophysics.— 1984.— V.29.— Is.5.— P.875-880 0 0.47(2017), 0.35(2016), 0.33(2015), 0.31(2014), 0.28(2013), 0.21(2012), 0.15(2011)
1984-04-01 Configuration and properties of a binding site for thyroid hormones on a specific receptor / A. Tropsha, A.B. Rakhmaninova, L.S. Iaguzhinskiǐ // Bioorganicheskaia khimiia.— 1984.— V.10.— Is.4.— P.483-492 4 0.17(2016), 0.20(2015), 0.17(2014), 0.21(2013), 0.30(2012), 0.30(2011) Q4(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q3(2011)
1984-01-01 Iodine-containing hormones are dipole modifiers of the phospholipid membranes / M.V. Tsybulskaya, N. Antonenko Yu., A. Tropsha, L.S. Yaguzhinsky // Biofizika.— 1984.— V.29.— Is.5.— P.801-805 11 0.16(2017), 0.12(2016), 0.10(2015), 0.14(2014), 0.14(2013), 0.26(2012), 0.26(2011) Q3(2017), Q4(2016), Q4(2015), Q3(2014), Q3(2013), Q3(2012), Q3(2011)

December 01, 2017 at 14:33. Ramil Nugmanov