PROGRAM¶
Time |
April 5, 2018 |
|---|---|
9:00-12:00 |
Registration |
Preconference Session |
Tutorial “Python in Chemoinformatics” |
9:00-10:00 |
|
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 |
|
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 NA?VE 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 |
Time |
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 |
Time |
April 7, 2018 |
|---|---|
09:30-12:30 |
Round table “Chemoinformatics and relarted subjects teaching: experience of Russian and foreign universities” |