Alexandre Varnek


Doctor of science.

Head of Laboratory of Chemoinformatics in University of Strasbourg, professor in University of Strasbourg.

h-index: 33, citations count: 3459, counted articles: 152) [Provided by SCOPUS API]

List of published articles:

Published Meta Cited Count CiteScore Quartiles
2018-04-25 An Integrated Strategy for Lead Optimization based on Fragment Growing: The DOTS (Diversity-Oriented Target-focused Synthesis) Approach / L. Hoffer, Y.V. Voitovich, B. Raux, K. Carrasco, C. Muller, A.Y. Fedorov, C. Derviaux, A. Amouric, S. Betzi, D. Horvath, A. Varnek, Y. Collette, S. Combes, P. Roche, X. Morelli // Journal of Medicinal Chemistry.— 2018 [doi] 0 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2018-03-20 Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds / A. Lin, D. Horvath, V. Afonina, G. Marcou, J.L. Reymond, A. Varnek // ChemMedChem.— 2018 [doi] 0 2.91(2017), 3.11(2016), 3.00(2015), 2.83(2014), 2.93(2013), 2.87(2012), 3.24(2011)
2018-03-01 Assessment of tautomer distribution using the condensed reaction graph approach / T. Gimadiev, T. Madzhidov, R. Nugmanov, I.I. Baskin, I.S. Antipin, A. Varnek // Journal of Computer-Aided Molecular Design.— 2018.— P.1-14 [doi] 0 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)
2018-03-01 Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions / T. Madzhidov, A.A. Khakimova, R. Nugmanov, C. Muller, G. Marcou, A. Varnek // BioNanoScience.— 2018.— V.8.— Is.1.— P.384-389 [doi] 0 1.08(2017), 1.42(2016), 1.48(2015), 1.18(2014), 1.41(2013), 1.11(2012) Q3(2017), Q2(2016), Q2(2015), Q3(2014), Q2(2013), Q3(2012)
2018-01-01 Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping / D. Horvath, G. Marcou, A. Varnek // Molecular Informatics.— 2018 [doi] 0 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)
2018-01-01 Transductive Ridge Regression in Structure-activity Modeling / G. Marcou, G. Delouis, O. Mokshyna, D. Horvath, N. Lachiche, A. Varnek // Molecular Informatics.— 2018.— V.37.— Is.1 [doi] 0 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)
2018-01-01 AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis / P. Sidorov, E. Davioud-Charvet, G. Marcou, D. Horvath, A. Varnek // Molecular Informatics.— 2018 [doi] 0 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)
2017-11-01 From bird’s eye views to molecular communities: two-layered visualization of structure–activity relationships in large compound data sets / S. Kayastha, R. Kunimoto, D. Horvath, A. Varnek, J. Bajorath // Journal of Computer-Aided Molecular Design.— 2017.— P.1-17 [doi] 0 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)
2017-10-01 Generative Topographic Mapping of Conformational Space / D. Horvath, I.I. Baskin, G. Marcou, A. Varnek // Molecular Informatics.— 2017 [doi] 1 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)
2017-10-01 Neighboring Structure Visualization on a Grid-based Layout / G. Marcou, D. Horvath, A. Varnek // Molecular Informatics.— 2017 [doi] 0 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)
2017-10-01 Chemoinformatics in France / A. Varnek // Molecular Informatics.— 2017.— V.36.— Is.10 [doi] 0 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)
2017-09-01 Structure–reactivity modeling using mixture-based representation of chemical reactions / P. Polishchuk, T. Madzhidov, T. Gimadiev, A. Bodrov, R. Nugmanov, A. Varnek // Journal of Computer-Aided Molecular Design.— 2017.— P.1-11 [doi] 2 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)
2017-08-24 A Direct One-Pot Synthesis of Asymmetric Dehydrobenzopyrido[12]annulenes and Their Physicochemical Properties / P.N.W. Baxter, L. Karmazin, A. DeCian, A. Varnek, J.P. Gisselbrecht, J.M. Strub, S. Cianferani // European Journal of Organic Chemistry.— 2017.— V.2017.— Is.31.— P.4625-4632 [doi] 0 2.65(2017), 2.74(2016), 2.88(2015), 2.96(2014), 2.96(2013), 2.93(2012), 3.20(2011) Q2(2017), Q2(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2017-08-01 Predictive cartography of metal binders using generative topographic mapping / I.I. Baskin, V. Solov'ev, A.A. Bagatur’yants, A. Varnek // Journal of Computer-Aided Molecular Design.— 2017.— V.31.— Is.8.— P.701-714 [doi] 1 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)
2017-07-01 Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach / T. Madzhidov, T. Gimadiev, D.A. Malakhova, R. Nugmanov, I.I. Baskin, I.S. Antipin, A. Varnek // Journal of Structural Chemistry.— 2017.— V.58.— Is.4.— P.650-656 [doi] 1 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
2017-05-22 Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps / S. Kayastha, D. Horvath, E. Gilberg, M. Gütschow, J. Bajorath, A. Varnek // Journal of Chemical Information and Modeling.— 2017.— V.57.— Is.5.— P.1218-1232 [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)
2017-05-01 QSAR modeling and chemical space analysis of antimalarial compounds / P. Sidorov, B. Viira, E. Davioud-Charvet, U. Maran, G. Marcou, D. Horvath, A. Varnek // Journal of Computer-Aided Molecular Design.— 2017.— V.31.— Is.5.— P.441-451 [doi] 1 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)
2017-01-01 Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents / K. Klimenko, S. Lyakhov, M. Shibinskaya, A. Karpenko, G. Marcou, D. Horvath, M. Zenkova, E. Goncharova, R. Amirkhanov, A. Krysko, S. Andronati, I. Levandovskiy, P. Polishchuk, V.E. Kuz'min, A. Varnek // Bioorganic and Medicinal Chemistry Letters.— 2017.— V.27.— Is.16.— P.3915-3919 [doi] 0 2.53(2017), 2.52(2016), 2.55(2015), 2.43(2014), 2.47(2013), 2.49(2012), 2.70(2011)
2017-01-01 Artificial intelligence in synthetic chemistry: Achievements and prospects / I.I. Baskin, T. Madzhidov, I.S. Antipin, A. Varnek // Russian Chemical Reviews.— 2017.— V.86.— Is.11.— P.1127-1156 [doi] 1 3.71(2017), 3.81(2016), 3.25(2015), 2.44(2014), 2.24(2013), 2.15(2012), 1.99(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2016-12-01 Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds / M. Glavatskikh, T. Madzhidov, V. Solov'ev, G. Marcou, D. Horvath, A. Varnek // Molecular Informatics.— 2016.— V.35.— Is.11-12.— P.629-638 [doi] 2 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)
2016-12-01 Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters / T. Gimadiev, T. Madzhidov, G. Marcou, A. Varnek // BioNanoScience.— 2016.— V.6.— Is.4.— P.464-472 [doi] 1 1.08(2017), 1.42(2016), 1.48(2015), 1.18(2014), 1.41(2013), 1.11(2012) Q3(2017), Q2(2016), Q2(2015), Q3(2014), Q2(2013), Q3(2012)
2016-12-01 5th Strasbourg Summer School in Chemoinformatics / A. Varnek, D. Rognan // Molecular Informatics.— 2016.— V.35.— Is.11-12.— P.540 [doi] 0 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)
2016-11-28 Automatized assessment of protective group reactivity: A step toward big reaction data analysis / A.I. Lin, T. Madzhidov, O. Klimchuk, R. Nugmanov, I.S. Antipin, A. Varnek // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.11.— P.2140-2148 [doi] 6 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)
2016-09-26 Prediction of activity cliffs using condensed graphs of reaction representations, descriptor recombination, support vector machine classification, and support vector regression / D. Horvath, G. Marcou, A. Varnek, S. Kayastha, A. De La Vega De León, J. Bajorath // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.9.— P.1631-1640 [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)
2016-08-22 Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis / P. Polishchuk, O. Tinkov, T. Khristova, L. Ognichenko, A. Kosinskaya, A. Varnek, V.E. Kuz'min // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.8.— P.1455-1469 [doi] 4 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)
2016-08-22 Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set / K. Klimenko, G. Marcou, D. Horvath, A. Varnek // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.8.— P.1438-1454 [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)
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)
2016-07-01 In silico mining for antimalarial structure-activity knowledge and discovery of novel antimalarial curcuminoids / B. Viira, T. Gendron, D.A. Lanfranchi, S. Cojean, D. Horvath, G. Marcou, A. Varnek, L. Maes, U. Maran, P.M. Loiseau, E. Davioud-Charvet // Molecules.— 2016.— V.21.— Is.7 [doi] 4
2016-02-01 Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules / M. Glavatskikh, T. Madzhidov, V. Solov'ev, G. Marcou, D. Horvath, J. Graton, J.Y. Le Questel, A. Varnek // Molecular Informatics.— 2016.— V.35.— Is.2.— P.70-80 [doi] 6 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)
2016-01-25 Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks / G. Marcou, D. Horvath, A. Varnek // Journal of Chemical Information and Modeling.— 2016.— V.56.— Is.1.— P.6-11 [doi] 4 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)
2016-01-01 Visualization of a multidimensional descriptor space / H.A. Gaspar, I.I. Baskin, A. Varnek // ACS Symposium Series.— 2016.— V.1222.— P.243-267 4 0.35(2017), 0.23(2016), 0.17(2015), 0.18(2014) Q4(2017), Q4(2016), Q4(2015), Q4(2014)
2016-01-01 Generative topographic mapping approach to chemical space analysis / H.A. Gaspar, P. Sidorov, D. Horvath, I.I. Baskin, G. Marcou, A. Varnek // ACS Symposium Series.— 2016.— V.1222.— P.211-241 5 0.35(2017), 0.23(2016), 0.17(2015), 0.18(2014) Q4(2017), Q4(2016), Q4(2015), Q4(2014)
2016-01-01 Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites / P. Sidorov, I. Desta, M. Chessé, D. Horvath, G. Marcou, A. Varnek, E. Davioud-Charvet, M. Elhabiri // ChemMedChem.— 2016.— P.1339-1351 [doi] 5 2.91(2017), 3.11(2016), 3.00(2015), 2.83(2014), 2.93(2013), 2.87(2012), 3.24(2011)
2015-12-01 Structure-reactivity relationship in bimolecular elimination reactions based on the condensed graph of a reaction / T. Madzhidov, A. Bodrov, T. Gimadiev, R. Nugmanov, I.S. Antipin, A. Varnek // Journal of Structural Chemistry.— 2015.— V.56.— Is.7.— P.1227-1234 [doi] 6 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
2015-12-01 Mappability of drug-like space: Towards a polypharmacologically competent map of drug-relevant compounds / P. Sidorov, H.A. Gaspar, G. Marcou, A. Varnek, D. Horvath // Journal of Computer-Aided Molecular Design.— 2015.— V.29.— Is.12.— P.1087-1108 [doi] 12 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)
2015-11-23 Stargate GTM: Bridging Descriptor and Activity Spaces / H.A. Gaspar, I.I. Baskin, G. Marcou, D. Horvath, A. Varnek // Journal of Chemical Information and Modeling.— 2015.— V.55.— Is.11.— P.2403-2410 [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)
2015-10-08 Design, Virtual Screening, and Synthesis of Antagonists of αiIbβ3 as Antiplatelet Agents / P. Polishchuk, G.V. Samoylenko, T. Khristova, O.L. Krysko, T.A. Kabanova, V.M. Kabanov, A.Y. Kornylov, O. Klimchuk, T. Langer, S. Andronati, V.E. Kuzmin, A. Krysko, A. Varnek // Journal of Medicinal Chemistry.— 2015.— V.58.— Is.19.— P.7681-7694 [doi] 6 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2015-07-16 Prediction of Optimal Salinities for Surfactant Formulations Using a Quantitative Structure-Property Relationships Approach / C. Muller, A.G. Maldonado, A. Varnek, B. Creton // Energy and Fuels.— 2015.— V.29.— Is.7.— P.4281-4288 [doi] 6 3.55(2017), 3.49(2016), 3.34(2015), 3.30(2014), 3.52(2013), 3.25(2012), 3.05(2011)
2015-06-01 GTM-Based QSAR Models and Their Applicability Domains / H.A. Gaspar, I.I. Baskin, G. Marcou, D. Horvath, A. Varnek // Molecular Informatics.— 2015.— V.34.— Is.6-7.— P.348-356 [doi] 22 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)
2015-05-01 S4MPLE-Sampler for multiple protein-ligand entities: Methodology and rigid-site docking benchmarking / L. Hoffer, C. Chira, G. Marcou, A. Varnek, D. Horvath // Molecules.— 2015.— V.20.— Is.5.— P.8997-9028 [doi] 4
2015-03-01 Continuous indicator fields: a novel universal type of molecular fields / G.V. Sitnikov, N.I. Zhokhova, Y.A. Ustynyuk, A. Varnek, I.I. Baskin // Journal of computer-aided molecular design.— 2015.— V.29.— Is.3.— P.233-247 [doi] 2 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)
2015-02-23 Expert system for predicting reaction conditions: The Michael reaction case / G. Marcou, J. Aires-De-Sousa, D.A.R.S. Latino, A. De Luca, D. Horvath, V. Rietsch, A. Varnek // Journal of Chemical Information and Modeling.— 2015.— V.55.— Is.2.— P.239-250 [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)
2015-02-16 Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: Redox behavior predictions / M. Elhabiri, P. Sidorov, E. Cesar-Rodo, G. Marcou, D.A. Lanfranchi, E. Davioud-Charvet, D. Horvath, A. Varnek // Chemistry - A European Journal.— 2015.— V.21.— Is.8.— P.3415-3424 [doi] 13 4.90(2017), 5.03(2016), 4.99(2015), 5.51(2014), 5.68(2013), 5.55(2012), 5.46(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2015-01-26 Chemical data visualization and analysis with incremental generative topographic mapping: Big data challenge / H.A. Gaspar, I.I. Baskin, G. Marcou, D. Horvath, A. Varnek // Journal of Chemical Information and Modeling.— 2015.— V.55.— Is.1.— P.84-94 [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)
2015-01-01 Prediction of drug induced liver injury using molecular and biological descriptors / C. Muller, D. Pekthong, E. Alexandre, G. Marcou, D. Horvath, L. Richert, A. Varnek // Combinatorial Chemistry and High Throughput Screening.— 2015.— V.18.— Is.3.— P.315-322 7 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)
2014-10-01 Design of a general-purpose European compound screening library for EU-OPENSCREEN / D. Horvath, M. Lisurek, B. Rupp, R. Kühne, E. Specker, J. von Kries, D. Rognan, C.D. Andersson, F. Almqvist, M. Elofsson, P.A. Enqvist, A.L. Gustavsson, N. Remez, J. Mestres, G. Marcou, A. Varnek, M. Hibert, J. Quintana, R. Frank // ChemMedChem.— 2014.— V.9.— Is.10.— P.2309-2326 [doi] 12 2.91(2017), 3.11(2016), 3.00(2015), 2.83(2014), 2.93(2013), 2.87(2012), 3.24(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)
2014-03-04 Quantitative structure-property relationship modeling: A valuable support in high-throughput screening quality control / F. Ruggiu, P. Gizzi, J.L. Galzi, M. Hibert, J. Haiech, I.I. Baskin, D. Horvath, G. Marcou, A. Varnek // Analytical Chemistry.— 2014.— V.86.— Is.5.— P.2510-2520 [doi] 11 6.24(2017), 6.08(2016), 6.00(2015), 5.79(2014), 6.01(2013), 5.80(2012), 5.86(2011)
2014-01-01 Development of "structure-property" models in nucleophilic substitution reactions involving azides / R. Nugmanov, T. Madzhidov, G.R. Khaliullina, I.I. Baskin, I.S. Antipin, A. Varnek // Journal of Structural Chemistry.— 2014.— V.55.— Is.6.— P.1026-1032 [doi] 7 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
2014-01-01 Structure-reactivity relationships in terms of the condensed graphs of reactions / T. Madzhidov, P. Polishchuk, R. Nugmanov, A. Bodrov, A.I. Lin, I.I. Baskin, A. Varnek, I.S. Antipin // Russian Journal of Organic Chemistry.— 2014.— V.50.— Is.4.— P.459-463 [doi] 11 0.59(2017), 0.60(2016), 0.70(2015), 0.57(2014), 0.45(2013), 0.36(2012), 0.44(2011)
2014-01-01 A summer school for structuring the chemoinformatics community / D. Rognan, A. Varnek // Molecular Informatics.— 2014.— V.33.— Is.6-7.— P.390 [doi] 0 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)
2014-01-01 Computational chemogenomics: Is it more than inductive transfer? / J.B. Brown, Y. Okuno, G. Marcou, A. Varnek, D. Horvath // Journal of Computer-Aided Molecular Design.— 2014.— V.28.— Is.6.— P.597-618 [doi] 19 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)
2014-01-01 Simple Ligand-Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison / V. Chupakhin, G. Marcou, H.A. Gaspar, A. Varnek // Computational and Structural Biotechnology Journal.— 2014.— V.10.— Is.16.— P.33-37 [doi] 5
2014-01-01 QSPR ensemble modelling of the 1:1 and 1:2 complexation of Co2+, Ni2+, and Cu2+ with organic ligands: Relationships between stability constants / V. Solov'ev, A. Varnek, A. Tsivadze // Journal of Computer-Aided Molecular Design.— 2014.— V.28.— Is.5.— P.549-564 [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)
2014-01-01 Individual hydrogen-bond strength QSPR modelling with ISIDA local descriptors: A step towards polyfunctional molecules / F. Ruggiu, V. Solov'ev, G. Marcou, D. Horvath, J. Graton, J.Y. Le Questel, A. Varnek // Molecular Informatics.— 2014.— V.33.— Is.6-7.— P.477-487 [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)
2013-12-23 Generative topographic mapping-based classification models and their applicability domain: Application to the biopharmaceutics drug disposition classification system (BDDCS) / H.A. Gaspar, G. Marcou, D. Horvath, A. Arault, S. Lozano, P. Vayer, A. Varnek // Journal of Chemical Information and Modeling.— 2013.— V.53.— Is.12.— P.3318-3325 [doi] 32 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)
2013-10-07 Recovery of uranium (VI) from concentrated phosphoric acid by mixtures of new bis(1,3- dialkyloxypropan-2-yl) phosphoric acids and tri-n-octylphosphine oxide / D. Beltrami, A. Chagnes, M. Haddad, A. Varnek, H. Mokhtari, B. Courtaud, G. Cote // Hydrometallurgy.— 2013.— V.140.— P.28-33 [doi] 15 3.43(2017), 2.80(2016), 2.78(2015), 2.70(2014), 2.95(2013), 2.60(2012), 2.42(2011)
2013-09-09 Synthesis of a strained acetylenic macrocycle incorporating a para-oligo[2]cruciform bridge bent over nanoscopic dimensions: Structural, electronic, spectroscopic, and ion-sensing properties / P.N.W. Baxter, J.P. Gisselbrecht, L. Karmazin-Brelot, A. Varnek, L. Allouche // Chemistry - A European Journal.— 2013.— V.19.— Is.37.— P.12336-12349 [doi] 5 4.90(2017), 5.03(2016), 4.99(2015), 5.51(2014), 5.68(2013), 5.55(2012), 5.46(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2013-08-01 Estimation of the size of drug-like chemical space based on GDB-17 data / P. Polishchuk, T. Madzhidov, A. Varnek // Journal of Computer-Aided Molecular Design.— 2013.— V.27.— Is.8.— P.675-679 [doi] 39 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)
2013-08-01 Synthesis, biological evaluation, X-ray molecular structure and molecular docking studies of RGD mimetics containing 6-amino-2,3-dihydroisoindolin-1-one fragment as ligands of integrin αiIbβ3 / A. Krysko, G.V. Samoylenko, P. Polishchuk, M.S. Fonari, V.C. Kravtsov, S. Andronati, T.A. Kabanova, J. Lipkowski, T. Khristova, V.E. Kuz'min, V.M. Kabanov, O.L. Krysko, A. Varnek // Bioorganic and Medicinal Chemistry.— 2013.— V.21.— Is.15.— P.4646-4661 [doi] 5 2.90(2017), 2.96(2016), 3.00(2015), 2.87(2014), 3.08(2013), 3.12(2012), 3.09(2011)
2013-07-22 Do not hesitate to use tversky - And other hints for successful active analogue searches with feature count descriptors / D. Horvath, G. Marcou, A. Varnek // Journal of Chemical Information and Modeling.— 2013.— V.53.— Is.7.— P.1543-1562 [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)
2013-06-01 QSPR ensemble modelling of alkaline-earth metal complexation / V. Solov'ev, N. Kireeva, A. Tsivadze, A. Varnek // Journal of Inclusion Phenomena and Macrocyclic Chemistry.— 2013.— V.76.— Is.1-2.— P.159-171 [doi] 8
2013-04-22 Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints / V. Chupakhin, G. Marcou, I.I. Baskin, A. Varnek, D. Rognan // Journal of Chemical Information and Modeling.— 2013.— V.53.— Is.4.— P.763-772 [doi] 22 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)
2013-03-01 Transductive support vector machines: Promising approach to model small and unbalanced datasets / E. Kondratovich, I.I. Baskin, A. Varnek // Molecular Informatics.— 2013.— V.32.— Is.3.— P.261-266 [doi] 12 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)
2013-02-10 Publicly available models to predict normal boiling point of organic compounds / I. Oprisiu, G. Marcou, D. Horvath, D.B. Brunel, F. Rivollet, A. Varnek // Thermochimica Acta.— 2013.— V.553.— P.60-67 [doi] 2 2.41(2017), 2.40(2016), 2.18(2015), 2.56(2014), 2.33(2013), 2.10(2012), 1.99(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
2012-12-21 Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms / C. Muller, G. Marcou, D. Horvath, J. Aires-De-Sousa, A. Varnek // Journal of Chemical Information and Modeling.— 2012.— V.52.— Is.12.— P.3116-3122 [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)
2012-10-17 Complexation of Mn 2+, Fe 2+, Y 3+, La 3+, Pb 2+, and UO 2 2+ with organic ligands: QSPR ensemble modeling of stability constants / V. Solov'ev, G. Marcou, A. Tsivadze, A. Varnek // Industrial and Engineering Chemistry Research.— 2012.— V.51.— Is.41.— P.13482-13489 [doi] 5 3.40(2017), 3.10(2016), 2.87(2015), 2.85(2014), 2.60(2013), 2.56(2012), 2.58(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2012-09-24 Mining chemical reactions using neighborhood behavior and condensed graphs of reactions approaches / A. De Luca, D. Horvath, G. Marcou, V. Solov'ev, A. Varnek // Journal of Chemical Information and Modeling.— 2012.— V.52.— Is.9.— P.2325-2338 [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)
2012-09-15 Using self-organizing maps to accelerate similarity search / F. Bonachera, G. Marcou, N. Kireeva, A. Varnek, D. Horvath // Bioorganic and Medicinal Chemistry.— 2012.— V.20.— Is.18.— P.5396-5409 [doi] 9 2.90(2017), 2.96(2016), 3.00(2015), 2.87(2014), 3.08(2013), 3.12(2012), 3.09(2011)
2012-09-01 Interpretability of SAR/QSAR models of any complexity by atomic contributions / G. Marcou, D. Horvath, V. Solov'ev, A. Arrault, P. Vayer, A. Varnek // Molecular Informatics.— 2012.— V.31.— Is.9.— P.639-642 [doi] 12 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)
2012-06-25 Machine learning methods for property prediction in chemoinformatics: Quo Vadis? / A. Varnek, I.I. Baskin // Journal of Chemical Information and Modeling.— 2012.— V.52.— Is.6.— P.1413-1437 [doi] 64 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)
2012-06-01 QSPR approach to predict nonadditive properties of mixtures. Application to bubble point temperatures of binary mixtures of liquids / I. Oprisiu, E.V. Varlamova, E.N. Muratov, A. Artemenko, G. Marcou, P. Polishchuk, V.E. Kuz'min, A. Varnek // Molecular Informatics.— 2012.— V.31.— Is.6-7.— P.491-502 [doi] 22 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)
2012-04-01 Generative Topographic Mapping (GTM): Universal tool for data visualization, structure-activity modeling and dataset comparison / N. Kireeva, I.I. Baskin, H.A. Gaspar, D. Horvath, G. Marcou, A. Varnek // Molecular Informatics.— 2012.— V.31.— Is.3-4.— P.301-312 [doi] 39 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)
2012-04-01 Stability constants of complexes of Zn 2+, Cd 2+, and Hg 2+ with organic ligands: QSPR consensus modeling and design of new metal binders / V. Solov'ev, I. Sukhno, V. Buzko, A. Polushin, G. Marcou, A. Tsivadze, A. Varnek // Journal of Inclusion Phenomena and Macrocyclic Chemistry.— 2012.— V.72.— Is.3-4.— P.309-321 [doi] 8
2012-01-06 Electronic, spectroscopic, and ion-sensing properties of a dehydro[m]pyrido[14]-and [15]annulene isomer library / P.N.W. Baxter, A. Al Ouahabi, J.P. Gisselbrecht, L. Brelot, A. Varnek // Journal of Organic Chemistry.— 2012.— V.77.— Is.1.— P.126-142 [doi] 11 4.55(2017), 4.59(2016), 4.69(2015), 4.69(2014), 4.51(2013), 4.31(2012), 4.43(2011)
2011-12-21 Quantitative structure-property relationship (QSPR) modeling of normal boiling point temperature and composition of binary azeotropes / V. Solov'ev, I. Oprisiu, G. Marcou, A. Varnek // Industrial and Engineering Chemistry Research.— 2011.— V.50.— Is.24.— P.14162-14167 [doi] 14 3.40(2017), 3.10(2016), 2.87(2015), 2.85(2014), 2.60(2013), 2.56(2012), 2.58(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
2011-10-01 Calixarenes grafted with Bu2P(O)CH2O binding groups at the narrow rim: Synthesis, structure and extraction of heterometallic Ru/Zn complexes / V.G. Torgov, G.A. Kostin, T.V. Us, T.M. Korda, O. Klimchuk, S.I. Miroshnichenko, K. Suwinska, A. Varnek, V.I. Kalchenko // Journal of Inclusion Phenomena and Macrocyclic Chemistry.— 2011.— V.71.— Is.1-2.— P.67-77 [doi] 3
2011-10-01 RGD mimetics containing phthalimidine fragment as novel ligands of fibrinogen receptor / A. Krysko, G.V. Samoylenko, P. Polishchuk, S. Andronati, T.A. Kabanova, T. Khristova, V.E. Kuz'min, V.M. Kabanov, O.L. Krysko, A. Varnek, R.Y. Grygorash // Bioorganic and Medicinal Chemistry Letters.— 2011.— V.21.— Is.19.— P.5971-5974 [doi] 2 2.53(2017), 2.52(2016), 2.55(2015), 2.43(2014), 2.47(2013), 2.49(2012), 2.70(2011)
2011-06-01 Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information / I. Sushko, S. Novotarskyi, R. Körner, A.K. Pandey, M. Rupp, W. Teetz, S. Brandmaier, A. Abdelaziz, V.V. Prokopenko, V.Y. Tanchuk, R. Todeschini, A. Varnek, G. Marcou, P. Ertl, V. Potemkin, M. Grishina, J. Gasteiger, C. Schwab, I.I. Baskin, V.A. Palyulin, E.V. Radchenko, W.J. Welsh, V. Kholodovych, D. Chekmarev, A. Cherkasov, J. Aires-De-Sousa, Q.Y. Zhang, A. Bender, F. Nigsch, L. Patiny, A.J. Williams, V. Tkachenko, I.V. Tetko // Journal of Computer-Aided Molecular Design.— 2011.— V.25.— Is.6.— P.533-554 [doi] 144 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)
2011-04-26 Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information / I. Sushko, A.K. Pandey, S. Novotarskyi, R. Körner, M. Rupp, W. Teetz, S. Brandmaier, A. Abdelaziz, V.V. Prokopenko, V.Y. Tanchuk, R. Todeschini, A. Varnek, G. Marcou, P. Ertl, V. Potemkin, M. Grishina, J. Gasteiger, I.I. Baskin, V.A. Palyulin, E.V. Radchenko, W.J. Welsh, V. Kholodovych, D. Chekmarev, A. Cherkasov, J. Aires-De-Sousa, Q.Y. Zhang, A. Bender, F. Nigsch, L. Patiny, A.J. Williams, V. Tkachenko, I.V. Tetko // Journal of Cheminformatics.— 2011.— V.3.— Is.SUPPL. 1 [doi] 1
2011-04-01 A representation to apply usual data mining techniques to chemical reactions illustration on the rate constant of SN2 reactions in water / F. Hoonakker, N. Lachiche, A. Varnek, A. Wagner // International Journal on Artificial Intelligence Tools.— 2011.— V.20.— Is.2.— P.253-270 [doi] 10 0.70(2017), 0.67(2016), 0.60(2015), 0.52(2014), 0.69(2013), 0.54(2012), 0.57(2011)
2011-03-07 Fragment descriptors in structure-property modeling and virtual screening. / A. Varnek // Methods in molecular biology (Clifton, N.J.).— 2011.— V.672.— P.213-243 6 0.96(2017), 0.76(2016), 0.82(2015), 1.02(2014), 1.17(2013), 1.26(2012), 1.17(2011)
2011-03-01 Local neighborhood behavior in a combinatorial library context / D. Horvath, C. Koch, G. Schneider, G. Marcou, A. Varnek // Journal of Computer-Aided Molecular Design.— 2011.— V.25.— Is.3.— P.237-252 [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)
2011-01-17 Chemoinformatics as a theoretical chemistry discipline / A. Varnek, I.I. Baskin // Molecular Informatics.— 2011.— V.30.— Is.1.— P.20-32 [doi] 40 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)
2011-01-13 In silico design of new ionic liquids based on quantitative structure-property relationship models of ionic liquid viscosity / I. Billard, G. Marcou, A. Ouadi, A. Varnek // Journal of Physical Chemistry B.— 2011.— V.115.— Is.1.— P.93-98 [doi] 33
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)
2010-12-17 ISIDA Property-labelled fragment descriptors / F. Ruggiu, G. Marcou, A. Varnek, D. Horvath // Molecular Informatics.— 2010.— V.29.— Is.12.— P.855-868 [doi] 47 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)
2010-12-01 A representation to apply usual data mining techniques to chemical reactions / F. Hoonakker, N. Lachiche, A. Varnek, A. Wagner // Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics).— 2010.— V.6097 LNAI.— Is.PART 2.— P.318-326 [doi] 1 0.90(2017), 0.67(2016), 0.37(2015), 0.42(2014), 0.49(2013), 0.49(2012), 0.49(2011) Q2(2017), Q3(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q3(2011)
2010-09-17 The one-class classification approach to data description and to models applicability domain / I.I. Baskin, N. Kireeva, A. Varnek // Molecular Informatics.— 2010.— V.29.— Is.8-9.— P.581-587 [doi] 37 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)
2009-07-27 Predicting the predictability: A unified approach to the applicability domain problem of qsar models / D. Horvath, G. Marcou, A. Varnek // Journal of Chemical Information and Modeling.— 2009.— V.49.— Is.7.— P.1762-1776 [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)
2009-06-22 Data integration and knowledge transfer: Application to the tissue: Air partition coefficients / C. Gaudin, G. Marcou, P. Vayer, I.V. Tetko, I.I. Baskin, A. Varnek // Chemistry Central Journal.— 2009.— V.3.— Is.SUPPL. 1 [doi] 0
2009-01-01 Inductive transfer of knowledge: Application of multi-task learning and Feature Net approaches to model tissue-air partition coefficients / A. Varnek, C. Gaudin, G. Marcou, I.I. Baskin, A.K. Pandey, I.V. Tetko // Journal of Chemical Information and Modeling.— 2009.— V.49.— Is.1.— P.133-144 [doi] 31 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)
2008-10-09 ISIDA - Platform for virtual screening based on fragment and pharmacophoric descriptors / A. Varnek, D. Fourches, D. Horvath, O. Klimchuk, C. Gaudin, P. Vayer, V. Solov'ev, F. Hoonakker, I.V. Tetko, G. Marcou // Current Computer-Aided Drug Design.— 2008.— V.4.— Is.3.— P.191-198 [doi] 109 0.84(2017), 0.90(2016), 1.20(2015), 1.35(2014), 1.78(2013), 1.40(2012), 1.95(2011) Q2(2016)
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)
2008-09-01 Building a chemical space based on fragment descriptors / I.I. Baskin, A. Varnek // Combinatorial Chemistry and High Throughput Screening.— 2008.— V.11.— Is.8.— P.661-668 [doi] 14 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)
2008-08-25 Computer-aided design of new metal binders / A. Varnek, D. Fourches, N. Kireeva, O. Klimchuk, G. Marcou, A. Tsivadze, V. Solov'ev // Radiochimica Acta.— 2008.— V.96.— Is.8.— P.505-511 [doi] 9 1.22(2017), 1.20(2016), 1.12(2015), 1.26(2014), 1.49(2013), 1.45(2012), 1.65(2011) Q3(2017), Q3(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q2(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)
2007-07-01 Successful "in silico" design of new efficient uranyl binders / A. Varnek, D. Fourches, V. Solov'ev, O. Klimchuk, A. Ouadi, I. Billard // Solvent Extraction and Ion Exchange.— 2007.— V.25.— Is.4.— P.433-462 [doi] 18 2.22(2017), 2.36(2016), 2.10(2015), 1.62(2014), 2.17(2013), 2.58(2012), 1.81(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q2(2011)
2007-06-30 Synthesis and structure of heterometallic compounds of [RuNO(NO2)4OH]2- with triphenyl phosphine oxide complexes of Co(II), Ni (II), and Zn(II) / G.A. Kostin, A. Borodin, V. Emelỳanov, D. Naumov, A. Virovets, M.M. Rohmer, A. Varnek // Journal of Molecular Structure.— 2007.— V.837.— Is.1-3.— P.63-71 [doi] 16 1.94(2017), 1.58(2016), 1.70(2015), 1.58(2014), 1.64(2013), 1.49(2012), 1.65(2011)
2007-05-01 Exhaustive QSPR studies of a large diverse set of ionic liquids: How accurately can we predict melting points? / A. Varnek, N. Kireeva, I.V. Tetko, I.I. Baskin, V. Solov'ev // Journal of Chemical Information and Modeling.— 2007.— V.47.— Is.3.— P.1111-1122 [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)
2007-05-01 Stochastic versus stepwise strategies for quantitative structure-activity relationship generation-how much effort may the mining for successful QSAR models take? / D. Horvath, F. Bonachera, V. Solov'ev, C. Gaudin, A. Varnek // Journal of Chemical Information and Modeling.— 2007.— V.47.— Is.3.— P.927-939 [doi] 31 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)
2007-01-01 QSPR modeling of the AmIII/EuIII separation factor: How far can we predict? / A. Varnek, D. Fourches, N. Sieffert, V. Solov'ev, C. Hill, M. Lecomte // Solvent Extraction and Ion Exchange.— 2007.— V.25.— Is.1.— P.1-26 [doi] 12 2.22(2017), 2.36(2016), 2.10(2015), 1.62(2014), 2.17(2013), 2.58(2012), 1.81(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q2(2011)
2006-07-15 Correlation of blood-brain penetration using structural descriptors / A.R. Katritzky, M. Kuanar, S. Slavov, D.A. Dobchev, D.C. Fara, M. Karelson, W.E. Acree, V. Solov'ev, A. Varnek // Bioorganic and Medicinal Chemistry.— 2006.— V.14.— Is.14.— P.4888-4917 [doi] 64 2.90(2017), 2.96(2016), 3.00(2015), 2.87(2014), 3.08(2013), 3.12(2012), 3.09(2011)
2006-06-01 Skin permeation rate as a function of chemical structure / A.R. Katritzky, D.A. Dobchev, D.C. Fara, E. Hür, K. Tämm, L. Kurunczi, M. Karelson, A. Varnek, V. Solov'ev // Journal of Medicinal Chemistry.— 2006.— V.49.— Is.11.— P.3305-3314 [doi] 43 6.25(2017), 6.06(2016), 5.66(2015), 5.55(2014), 5.65(2013), 5.52(2012), 5.48(2011)
2006-03-01 Structure-property modelling of complex formation of strontium with organic ligands in water / V. Solov'ev, N. Kireeva, A. Tsivadze, A. Varnek // Journal of Structural Chemistry.— 2006.— V.47.— Is.2.— P.298-311 [doi] 15 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
2006-03-01 Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores / I.V. Tetko, V. Solov'ev, A.V. Antonov, X. Yao, J.P. Doucet, B. Fan, F. Hoonakker, D. Fourches, P. Jost, N. Lachiche, A. Varnek // Journal of Chemical Information and Modeling.— 2006.— V.46.— Is.2.— P.808-819 [doi] 43 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 QSAR modeling of blood:air and tissue:air partition coefficients using theoretical descriptors / A.R. Katritzky, M. Kuanar, D.C. Fara, M. Karelson, W.E. Acree, V. Solov'ev, A. Varnek // Bioorganic and Medicinal Chemistry.— 2005.— V.13.— Is.23.— P.6450-6463 [doi] 31 2.90(2017), 2.96(2016), 3.00(2015), 2.87(2014), 3.08(2013), 3.12(2012), 3.09(2011)
2005-11-01 Upper rim thioether derivatives of calix[4,6]arenes: Extraction of fission Pd(II) and Ag(I) / V.G. Torgov, G.A. Kostin, T.M. Korda, E. Stoyanov, V.I. Kalchenko, A. Drapailo, O. Kasyan, G. Wipff, A. Varnek // Solvent Extraction and Ion Exchange.— 2005.— V.23.— Is.6.— P.781-801 [doi] 25 2.22(2017), 2.36(2016), 2.10(2015), 1.62(2014), 2.17(2013), 2.58(2012), 1.81(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q2(2011)
2005-09-01 Substructural fragments: An universal language to encode reactions, molecular and supramolecular structures / A. Varnek, D. Fourches, F. Hoonakker, V. Solov'ev // Journal of Computer-Aided Molecular Design.— 2005.— V.19.— Is.9-10.— P.693-703 [doi] 88 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)
2005-08-01 "In silico" design of potential anti-HIV actives using fragment descriptors / A. Varnek, V. Solov'ev // Combinatorial Chemistry and High Throughput Screening.— 2005.— V.8.— Is.5.— P.403-416 [doi] 17 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)
2004-07-01 "In silico" design of new uranyl extractants based on phosphoryl-containing podands: QSPR studies, generation and screening of virtual combinatorial library, and experimental tests / A. Varnek, D. Fourches, V. Solov'ev, V.E. Baulin, A.N. Turanov, V.K. Karandashev, D.C. Fara, A.R. Katritzky // Journal of Chemical Information and Computer Sciences.— 2004.— V.44.— Is.4.— P.1365-1382 [doi] 33
2004-07-01 Structure - Property modeling of metal binders using molecular fragments / V. Solov'ev, A. Varnek // Russian Chemical Bulletin.— 2004.— V.53.— Is.7.— P.1434-1445 [doi] 26 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)
2004-06-01 New wide rim phosphomethylated calix[4]arenes in extraction of Americium and Europium / O. Klimchuk, L. Atamas, S.I. Miroshnichenko, V.I. Kalchenko, I. Smirnov, V. Babain, A. Varnek, G. Wipff // Journal of Inclusion Phenomena.— 2004.— V.49.— Is.1-2.— P.47-56 [doi] 36
2004-03-01 Quantitative structure - Property relationship modeling of β-cyclodextrin complexation free energies / A.R. Katritzky, D.C. Fara, H. Yang, M. Karelson, T. Suzuki, V. Solov'ev, A. Varnek // Journal of Chemical Information and Computer Sciences.— 2004.— V.44.— Is.2.— P.529-541 59
2003-09-01 Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure - Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method / V. Solov'ev, A. Varnek // Journal of Chemical Information and Computer Sciences.— 2003.— V.43.— Is.5.— P.1703-1719 [doi] 34
2003-08-01 New organophosphorus calix[4]arene ionophores for trivalent lanthanide and actinide cations / L. Atamas, O. Klimchuk, V. Rudzevich, V. Pirozhenko, V.I. Kalchenko, I. Smirnov, V. Babain, T. Efremova, A. Varnek, G. Wipff, F. Arnaud-Neu, M. Roch, M. Saadioui, V. Böhmer // Journal of Supramolecular Chemistry.— 2003.— V.2.— Is.4-5.— P.421-427 [doi] 38
2002-07-01 Assessment of the macrocyclic effect for the complexation of crown-ethers with alkali cations using the substructural molecular fragments method / A. Varnek, G. Wipff, V. Solov'ev, A.F. Solotnov // Journal of Chemical Information and Computer Sciences.— 2002.— V.42.— Is.4.— P.812-829 [doi] 39
2002-06-19 The structure of new heterometallic Ru/M (M = Cu, Ni, Co, Zn) complexes investigated by combined spectroscopic and modeling studies / V.G. Torgov, S. Erenburg, N. Bausk, E. Stoyanov, V.I. Kalchenko, A. Varnek, G. Wipff // Journal of Molecular Structure.— 2002.— V.611.— Is.1-3.— P.131-138 [doi] 13 1.94(2017), 1.58(2016), 1.70(2015), 1.58(2014), 1.64(2013), 1.49(2012), 1.65(2011)
2002-01-01 Complexes of the H5O2+ and H3O+ cations with polyethers in water saturated dichloroethane solutions. A combined IR spectroscopic and quantum mechanics study / A. Varnek, G. Wipff, A. Famulari, M. Raimondi, T. Vorob'eva, E. Stoyanov // Journal of the Chemical Society, Perkin Transactions 2.— 2002.— Is.5.— P.887-893 [doi] 18
2002-01-01 Synthesis and extractive properties of hexaphosphorylated calix[6]arenes / Y.I. Rudzevich, A. Drapailo, V. Rudzevich, V.I. Miroshnichenko, V.I. Kalchenko, I. Smirnov, V. Babain, A. Varnek, G. Wipff // Russian Journal of General Chemistry.— 2002.— V.72.— Is.11.— P.1736-1742 [doi] 9 0.55(2017), 0.46(2016), 0.42(2015), 0.40(2014), 0.30(2013), 0.24(2012), 0.26(2011) Q3(2017), Q3(2016), Q3(2015), Q3(2014), Q4(2013), Q4(2012), Q4(2011)
2001-11-07 Towards an information system on solvent extraction / A. Varnek, G. Wipff, V. Solov'ev // Solvent Extraction and Ion Exchange.— 2001.— V.19.— Is.5.— P.791-837 [doi] 19 2.22(2017), 2.36(2016), 2.10(2015), 1.62(2014), 2.17(2013), 2.58(2012), 1.81(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q2(2011)
2000-05-01 Switching Ca2+/Ba2+ to Ba2+/Ca2+ potentiometric selectivities of podands with phosphoryl-containing terminal groups: A molecular modelling study / A. Varnek, T. Volkova, O.M. Petrukhin, G. Wipff // Journal of Inclusion Phenomena.— 2000.— V.37.— Is.1-4.— P.407-421 2
2000-02-01 Computer-Assisted Instruction in Undergraduate and Graduate Chemistry Courses / A. Varnek, B. Dietrich, G. Wipff, J.M. Lehn, E.V. Boldyreva // Journal of Chemical Education.— 2000.— V.77.— Is.2.— P.222-226 7 1.52(2017), 1.39(2016), 1.24(2015), 1.13(2014), 0.83(2013), 0.56(2012), 0.52(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q3(2013), Q3(2012), Q3(2011)
2000-01-01 Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments / V. Solov'ev, A. Varnek, G. Wipff // Journal of Chemical Information and Computer Sciences.— 2000.— V.40.— Is.3.— P.847-858 58
2000-01-01 Unprecedented role of water in self-assembly of potential molecular tweezers / S. Meyer, R. Louis, B. Metz, Y. Agnus, A. Varnek, M. Gross // New Journal of Chemistry.— 2000.— V.24.— Is.6.— P.371-376 [doi] 4 3.24(2017), 3.08(2016), 3.27(2015), 3.14(2014), 3.03(2013), 2.80(2012), 2.66(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1999-12-07 Molecular dynamics and free energy perturbation studies of Ca2+/ Sr2+ complexation selectivities of the macrocyclic ionophores DOTA and TETA in water / A. Varnek, G. Wipff, A. Bilyk, J.M. Harrowfield // Journal of the Chemical Society - Dalton Transactions.— 1999.— Is.23.— P.4155-4164 7
1999-01-01 Molecular modelling in solvent extraction: Ionophores in pure solutions and at the liquid/liquid interface / A. Varnek, G. Wipff // Solvent Extraction and Ion Exchange.— 1999.— V.17.— Is.6.— P.1493-1505 9 2.22(2017), 2.36(2016), 2.10(2015), 1.62(2014), 2.17(2013), 2.58(2012), 1.81(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q2(2011)
1999-01-01 Solvent extraction of metal picrates by phosphoryl-containing podands / A.Y. Nazarenko, V.E. Baulin, J.D. Lamb, T. Volkova, A. Varnek, G. Wipff // Solvent Extraction and Ion Exchange.— 1999.— V.17.— Is.3.— P.495-523 16 2.22(2017), 2.36(2016), 2.10(2015), 1.62(2014), 2.17(2013), 2.58(2012), 1.81(2011) Q2(2017), Q1(2016), Q2(2015), Q2(2014), Q1(2013), Q1(2012), Q2(2011)
1998-02-19 Theoretical ab initio and semiempirical studies on biologically important di- and oligopyrrolic compounds. Pyrromethenone and biliverdin / L. Gorb, A. Korkin, J. Leszczynski, A. Varnek, F. Mark, K. Schaffner // Journal of Molecular Structure: THEOCHEM.— 1998.— V.425.— Is.1-2.— P.137-145 11
1998-01-01 Van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution / A. Varnek, S. Helissen, G. Wipff, A. Collet // Journal of Computational Chemistry.— 1998.— V.19.— Is.8.— P.820-832 16 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)
1998-01-01 Complexation of phosphoryl-containing mono-, bi- and tri-podands with alkali cations in acetonitrile. Structure of the complexes and binding selectivity / V. Solov'ev, V.E. Baulin, N.N. Strakhova, V.P. Kazachenko, V.K. Belsky, A. Varnek, T. Volkova, G. Wipff // Journal of the Chemical Society. Perkin Transactions 2.— 1998.— Is.6.— P.1489-1498 28
1998-01-01 Quantum chemical analysis of the effect of the outer-spheric cation on the electronic state of the tin atom and isomer shift in hexafluorostannates / V.A. Varnek, A. Varnek // Journal of Structural Chemistry.— 1998.— V.39.— Is.1.— P.125-127 0 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
1997-12-01 Complexation of phosphoryl-containing mono-, bi- and tri-podands with alkali cations in acetonitrile. Structure of the complexes and binding selectivity / V. Solov'ev, V.E. Baulin, N.N. Strakhova, V.P. Kazachenko, V.K. Belsky, A. Varnek, T. Volkova, G. Wipff // Journal of the Chemical Society. Perkin Transactions 2.— 1997.— Is.7.— P.1489-1498 8
1997-01-01 On the nature of the isomer shift in tin(IV) tetrachloride complexes with organic ligands from quantum chemical data / V.A. Varnek, A. Varnek // Journal of Structural Chemistry.— 1997.— V.38.— Is.6.— P.970-973 2 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
1997-01-01 Adsorption of ionophores and of their cation complexes at the water/chloroform interface: A molecular dynamics study of a [2.2.2]cryptand and of phosphoryl-containing podands / A. Varnek, L. Troxler, G. Wipff // Chemistry - A European Journal.— 1997.— V.3.— Is.4.— P.522-560 1 4.90(2017), 5.03(2016), 4.99(2015), 5.51(2014), 5.68(2013), 5.55(2012), 5.46(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1996-12-01 MD simulations on ionophores at a water-chloroform interface. Part I. Calix[4]arenes uncomplexed and the 222 cryptand / G. Wipff, E. Engler, P. Guilbaud, M. Lauterbach, L. Troxler, A. Varnek // New Journal of Chemistry.— 1996.— V.20.— Is.4.— P.403-417 47 3.24(2017), 3.08(2016), 3.27(2015), 3.14(2014), 3.03(2013), 2.80(2012), 2.66(2011) Q1(2017), Q1(2016), Q1(2015), Q1(2014), Q1(2013), Q1(2012), Q1(2011)
1996-03-29 Solvent and counterion effects on Na+/Cs+ complexation selectivity by conformationally locked calix[4]-bis-crown ligands: Molecular dynamics and free energy perturbation studies in water and methanol, acetonitrile and chloroform solutions / A. Varnek, G. Wipff // Journal of Molecular Structure: THEOCHEM.— 1996.— V.363.— Is.1.— P.67-85 [doi] 47
1996-01-01 Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface / A. Varnek, G. Wipff // Journal of Computational Chemistry.— 1996.— V.17.— Is.13.— P.1520-1531 54 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)
1996-01-01 Complexation of the p-t-butyl-calix[4]arene anion with alkali metal cations in polar, non-aqueous solvents: Experimental and theoretical studies / R. Abidi, M.V. Baker, J.M. Harrowfield, D.S.C. Ho, W.R. Richmond, B.W. Skelton, A.H. White, A. Varnek, G. Wipff // Inorganica Chimica Acta.— 1996.— V.246.— Is.1-2 SPEC. ISSUE.— P.275-286 11 2.08(2017), 1.77(2016), 1.88(2015), 1.92(2014), 1.97(2013), 1.75(2012), 1.99(2011) Q2(2017), Q2(2016), Q2(2015), Q2(2014), Q2(2013), Q2(2012), Q2(2011)
1996-01-01 A fast and space-efficient boundary element method for computing electrostatic and hydration effects in large molecules / R.J. Zauhar, A. Varnek // Journal of Computational Chemistry.— 1996.— V.17.— Is.7.— P.864-877 55 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)
1995-01-01 An application of the Miertus‐Scrocco‐Tomasi solvation model in molecular mechanics and dynamics simulations / A. Varnek, G. Wipff, A.S. Glebov, D. Feil // Journal of Computational Chemistry.— 1995.— V.16.— Is.1.— P.1-19 [doi] 26 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)
1993-12-01 Dramatic solvent effect on the ligand wrapping around a complexed cation: A molecular dynamics study of p-tert-butylcalix[4]arene tetramide and its complexes with alkali cations and Eu3+ in acetonitrile / A. Varnek, G. Wipff // Journal of Physical Chemistry.— 1993.— V.97.— Is.41.— P.10840-10848 47
1993-09-01 Molecular Dynamics Study of p-tert-Butylcalix [4] arenetetraamide and Its Complexes with Neutral and Cationic Guests. Influence of Solvation on Structures and Stabilities / P. Guilbaud, A. Varnek, G. Wipff // Journal of the American Chemical Society.— 1993.— V.115.— Is.18.— P.8298-8312 [doi] 87 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)
1993-01-01 Catalytic activity of polypodands and glymes under solid–liquid phase‐transfer catalysis conditions. Amolecular mechanics study / A. Varnek, A. Maia, D. Landini, A. Gamba, G. Morosi, G. Podda // Journal of Physical Organic Chemistry.— 1993.— V.6.— Is.2.— P.113-121 [doi] 8 1.40(2017), 1.29(2016), 1.36(2015), 1.33(2014), 1.32(2013), 1.55(2012), 1.83(2011) Q3(2017), Q3(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q2(2011)
1992-09-18 Complexation of lithium and sodium cations with β-phosphorylate ethers, modelling terminal groups of organophosphorus podands. An experimental and theoretical study / A. Varnek, J.E. Ten Elshof, A.S. Glebov, V. Solov'ev, V.E. Baulin, E.N. Tsvetkov // Journal of Molecular Structure.— 1992.— V.271.— Is.4.— P.311-325 [doi] 7 1.94(2017), 1.58(2016), 1.70(2015), 1.58(2014), 1.64(2013), 1.49(2012), 1.65(2011)
1992-01-01 Molecular modelling of organophosphorus podands and their complexes with alkali metal cations / A. Varnek, G. Morosi, A. Gamba // Journal of Physical Organic Chemistry.— 1992.— V.5.— Is.3.— P.109-118 [doi] 15 1.40(2017), 1.29(2016), 1.36(2015), 1.33(2014), 1.32(2013), 1.55(2012), 1.83(2011) Q3(2017), Q3(2016), Q3(2015), Q3(2014), Q3(2013), Q3(2012), Q2(2011)
1991-01-01 Study of the geometrical and electronic characteristics of tri-n-butyl phosphate by the methods of molecular mechanics and quantum chemistry / A. Varnek, A.N. Kuznetsov, O.M. Petrukhin, R.P. Ozerov // Journal of Structural Chemistry.— 1991.— V.32.— Is.1.— P.130-133 [doi] 1 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
1990-07-01 Program to calculate the structural and energetic properties of aqueous solutions of binary systems using the Monte Carlo method / A.V. Goldberg, A. Varnek // Journal of Structural Chemistry.— 1990.— V.31.— Is.4.— P.686 [doi] 0 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
1990-01-01 Investigation of hydration effects of dibenzodialkyl-18-crown-6 complexes with the potassium ion by the Monte-Carlo method / V.E. Khutorskii, A.A. Kamenchuk, A. Varnek, S.K. Norov, A.S. Glebov, V.P. Kukhar' // Theoretical and Experimental Chemistry.— 1990.— V.26.— Is.2.— P.221-224 [doi] 0 0.52(2017), 0.30(2016), 0.49(2015), 0.60(2014), 0.32(2013), 0.33(2012), 0.33(2011) Q3(2017), Q4(2016), Q3(2015), Q3(2014), Q4(2013), Q3(2012), Q3(2011)
1989-05-01 Electrostatic-potential distributions applied to estimating neutral organophosphorus compound extraction capacity / A.N. Kuznetsov, A. Varnek, O.M. Petrukhin, R.P. Ozerov // Journal of Structural Chemistry.— 1989.— V.30.— Is.3.— P.392-396 [doi] 2 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)
1987-01-01 ELECTRON STRUCTURE OF THE LIGHT SENSITIVE PHASE OF PHOTOCHROMIC GLASSES USING HUECKEL'S EXTENDED METHOD. / S.G. Kozhevatkin, A. Varnek, M.V. Artamonova // The Soviet journal of glass physics and chemistry.— 1987.— V.13.— Is.1.— P.35-38 0
1985-07-01 A program for the calculation of the molecular electrostatic potential based on direct integration of the poisson equation / A.A. Baskakov, A. Varnek, V.G. Tsirel'son, R.P. Ozerov // Journal of Structural Chemistry.— 1985.— V.25.— Is.4.— P.636-637 [doi] 0 0.51(2017), 0.45(2016), 0.49(2015), 0.47(2014), 0.46(2013), 0.45(2012), 0.41(2011) Q4(2017), Q4(2016), Q4(2015), Q4(2014), Q4(2013), Q4(2012), Q4(2011)

December 01, 2017 at 14:32. Ramil Nugmanov