Third International School-Seminar "From Empirical to Predictive chemistry"


Scientific Program:

April 5, 2018
9:00-12:00 Registration
Preconference Session Tutorial "Python in Chemoinformatics"
9:00-10:00 I. Alimova (KFU, Russia) / "Basics of Python"
10:00-11:00 P.Polishchuk (UoO, Czech Rep) / "RDKit - molecule and reaction information operation"
11:00-11:30 Coffee - break
11:30-12:30 R. Nugmanov (KFU, Russia) / "Pandas and Sklearn for QSAR modeling"
12:30-14:00 Lunch
14:00-14:10 Opening Ceremony
14:10-14:50 Plenary Lecture 1 / A. Varnek "CHEMOGRAPHY ANALYSIS OF DRUG-LIKE CHEMICAL SPACE"
14:50-15:30 Plenary Lecture 2 /T. Madzhidov "CONDENSED GRAPH OF REACTION – AN EFFICIENT APPROACH FOR REACTIONS MINING"
15:30-16:00 Coffee - break
16:00-16:30 Key-note Lecture 1 / V. Soloviev "THE ISIDA_NB PROGRAM: CONSENSUS NAÏVE BAYESIAN MODELING ON FRAGMENT DESCRIPTORS"
16:30-16:50 Oral 1 / G. Marcou "THE GTM APPROACH TO INTERPRETATION OF CLASSIFICATION MODELS"
16:50-17:10 Oral 2 / D. Druzhilovskiy "WAY2DRUG CHEMINFORMATICS PLATFORM FOR DRUG REPURPOSING"
17:10-17:25 Short 1 / A. Kutlushina "USING A NEW PRESENTATION OF 3D PHARMACOPHORES FOR VIRTUAL SCREENING"
17:25-17:40 Short 2 / A. Lin "GENERATIVE TOPOGRAPHIC MAPPING APPROACH AS A TOOL FOR INDUSTRIAL CHEMICAL COLLECTIONS COMPARISON"
17:40-19:00 Poster Session / Coffee-break
April 6, 2018
9:00-12:00 Registration
9:00-9:40 Plenary Lecture 3 /A. Tropsha "SOCIAL AND PROFESSIONAL MEDIA MINING FOR DRUG DISCOVERY"
9:40-10:20 Plenary Lecture 4 / I. Baskin "APPLICATION OF DEEP LEARNING NEURAL NETWORKS IN CHEMOINFORMATICS: ADVANTAGES AND PROSPECTS"
10:20-10:40 Coffee - break
10:40-11:10 Key-note Lecture 2 / M. Ceccini "A LINEAR INTERACTION ENERGY MODEL FOR HOST-GUEST RECOGNITION"
11:10-11:40 Key-note Lecture 3 / M. Khrenova "BRIDGING THE GAP: COMBINING THE QM/MM AND QTAIM IN SEARCH OF DOMINATING INTERACTIONS IN BIOLOGICAL SYSTEMS"
11:40-12:10 Key-note Lecture 4 / D. Horvath "FOLDING, DOCKING, SAMPLING: THE CHALLENGE OF (FREE) ENERGY FUNCTION CALIBRATION IN 3D MOLECULAR MODELING, AND SOME ATYPICAL STRATEGIES BORROWED FROM CHEMOINFORMATICS"
12:10-14:00 Lunch
14:00-14:40 Plenary Lecture 5 / V. Poroikov "SYNTHETICALLY ACCESSIBLE VIRTUAL INVENTORY: CAN NEW ANTI-HIV AGENTS BE FOUND AMONG THE 283 MLN MOLECULES?"
14:40-15:10 Key-note Lecture 5 / I. Tetko "PREDICTING STABILITY OF CHEMICAL COMPOUNDS"
15:10-15:30 Oral 3 / F. Bonachera "ONLINE VISUALIZATION AND ANALYSIS OF CHEMICAL SPACE USING GENERATIVE TOPOGRAPHIC MAPPING"
15:30-16:00 Coffee - break
16:00-16:15 Short 3/ T. Gimadiev "PREDICTING RATE CONSTANT OF BIMOLECULAR NUCLEOPHILIC SUBSTITUTION REACTIONS BY MEANS OF CGR APROACH"
16:15-16:30 Short 4/ L. Stolbov "QSAR MODELS FOR PREDICTING HIV-1 PROTEASE INHIBITING ACTIVITY AMONG THE MOLECULES FROM SAVI"
16:30-16:45 Short 5/ S. Shermukhamedov "MOLECULAR DYNAMIC SIMULATIONS OF WATER INSIDE CARBON NANOTUBES: NEW INSIGHTS"
16:45-17:00 Short 6/ K. Shamsieva "IN SILICO STUDY AND BIOLOGICAL EVALUATION OF 12-N-METHYLCYTISINE DERIVATIVES AS POSITIVE ALLOSTERIC MODULATORS OF AMPA RECEPTORS"
17:00-17:15 Short 7 / S. Ivanov "PREDICTION OF CARDIOVASCULAR ADVERSE DRUG EFFECTS USING STRUCTURE-ACTIVITY RELATIONSHIPS"
17:15-17:30 Short 8/ V. Afonina "REACTION CONDITIONS PREDICTION BY ARTIFICIAL NEURAL NETWORKS"
17:30-17:45 Short 9/ S. Sosnin "PREDICTION OF PROPERTIES OF ORGANIC COMPOUNDS BY 3D CONVOLUTIONAL NEURAL NETWORKS"
17:45-18:00 Closing Ceremony
April 7, 2018
09:30-12:30 Round table "Chemoinformatics and relarted subjects teaching: experience of Russian and foreign universities"

April 05, 2018 at 11:44. Ramil Nugmanov