PROGRAM¶
Time |
July 5, 2017 |
|---|---|
9:00-9:45 |
Registration |
9:45-10:00 |
Opening ceremony |
10:00-10:40 |
Lecture 1. Alexandre Varnek (University of Strasbourg, France) CHEMOGRAPHY CONCEPT IN CHEMICAL SPACE ANALYSIS Presentation |
10:40-11:20 |
Lecture 2. Timur Madzhidov (Kazan Federal University) MOLECULE REPRESENTATION AND DATABASING OF MOLECULES AND REACTIONS Presentation |
11:20-12:00 |
Lecture 3. Pavel Polishchuk (Univerity of Olomouc, Czech Republic) VIRTUAL SCREENING IN DRUG DISCOVERY Presentation |
12:00-14:00 |
Lunch |
14:00-14:30 |
Key-Note Lecture 1. Ivan Kruglov (Moscow Institute of Physics and Technology, Russia) MACHINE LEARNING INTERATOMIC POTENTIAL FOR AL Presentation |
14:30-14:45 |
Oral 1. Anastasia Nikitina (Lomonosov Moscow State University, Russia) ChEMBL ANTIVIRAL DATA ANALYSIS |
14:45-15:00 |
Oral 2. Shokirbek Shermukhamedov (Kazan National Research Technological University, Russia) STRUCTURE AND DYNAMICS CARBOHYDRATE-WATER-SALT SOLUTIONS AS DERIVED FROM MOLECULAR DYNAMICS SIMULATIONS Presentation |
15:00-15:15 |
Oral 3. Anaelle Clary (Institut de Recherches Servier, France) MOLECULAR RECOMMENDATION ENGINE FOR MULTI-PROPERTIES OPTIMIZATION |
15:15-15:30 |
Oral 4. Karina Pats (St. Petersburg State Chemical Pharmaceutical Academy, Russia) DEVELOPMENT OF THE AFFINE MOLECULE TO CIS PROTEIN BY METHODS OF STRUCTURE-BASED DRUG DESIGN soon |
15:30-16:00 |
Coffee – break |
16:00-18:00 |
Tutorial 1. Andrey Khudoshin (Reaxys, Russia) CHEMOINFORMATIC APPROACH TO DRUG REPOSITIONING USING REAXYS MEDICINAL CHEMISTRY AND PATHWAY STUDIO |
18:00-20:00 |
Poster session / Welcome party |
Time |
July 6, 2017 |
|---|---|
9:00-9:40 |
Lecture 4. Alex Tropsha (University of North Carolina, USA) STRUCTURAL ALERTS FOR PROMISCUITY AND TOXICITY: THE GOOD, THE BAD, OR THE UGLY? Presentation |
9:40-10:20 |
Lecture 5. Hanoch Senderowitz (Bar-Ilan University, Israel) THE MANY DIFFERENT ROLES OF MOLECULAR DYNAMICS IN DRUG DISCOVERY |
10:20-10:50 |
Coffee – break |
10:50-11:30 |
Lecture 6. Vladimir Sulimov (Moscow State University, Russia) DOCKING PROBLEMS: PROTEIN-LIGAND LOW ENERGY MINIMA ANALYSIS Presentation |
11:30-12:00 |
Key-Note Lecture 2. Artem Kondyukov (BIOCAD, Russia) GRAPH DECONVOLUTION METHODS FOR DIRECTED LIGAND GENERATION |
12:00-14:00 |
Lunch |
14:00-14:30 |
Key-Note Lecture 3. Gilles Marcou (University of Strasbourg, France) TRANSDUCTION LEARNING IN QSAR: AN EFFICIENT WAY TO BUILD THE MODELS ON SMALL DATA SETS |
14:30-14:45 |
Oral 5. Mariia Matveieva (Palack? University, Czech) INTERPRETATION OF QSAR MODELS: THE IMPORTANCE OF MOLECULAR CONTEXT IN MINING STRUCTURAL PATTERNS |
14:45-15:00 |
Oral 6. Sophia Borisevich (Ufa Institute of Chemistry, Russia) LUMINESCENT CHARACTERIZATION OF INTERACTION EFFICIENCY IN THE SYSTEM “CYTISINE – AMINO ACID” AS AN INDICATOR OF ANTI-INFLAMMATORY ACTIVITY |
15:00-15:30 |
Coffee – break |
15:30-19:30 |
Social program |
Time |
July 7, 2017 |
|---|---|
9:00-9:40 |
Lecture 7. Vladimir Poroikov (Institute of Biomedical Chemistry, Russia) WAY2DRUG CHEMINFORMATICS PLATFORM FOR DRUG REPURPOSING Presentation |
9:40-10:20 |
Lecture 8. Dragos Horvath (CNRS, France) GENERATIVE TOPOGRAPHIC MAPPING OF CONFORMATIONAL SPACE |
10:20-10:50 |
Coffee – break |
10:50-11:30 |
Lecture 9. Igor Baskin (Moscow State University, Russia) ARTIFICIAL INTELLIGENCE IN SYNTHETIC CHEMISTRY: ACHIEVEMENTS AND PERSPECTIVES |
11:30-12:00 |
Key-Note Lecture 4. Pavel Vassiliev (Volgograd State Medical University, Russia) CONSENSUS APPROACH IN QSAR |
12:00-14:00 |
Lunch |
14:00-14:30 |
Key-Note Lecture 5. Elena Tutubalina (Kazan Federal University) TEXT MINING IN BIOMEDICAL RESEARCH |
14:30-14:45 |
Oral 7. Xavier Martin (IFP Energies nouvelles, France) A NEW APPROACH TO PREDICT OPTIMAL SALINITIES FOR SURFACTANT FORMULATIONS |
14:45-15:00 |
Oral 8. Timur Gimadiev (Kazan Federal University, Russia) CHEMICAL SPACE ANALYSIS OF SN2 REACTIONS IN SOLUTION BASED ON THE CONDENSED REACTION GRAPH APPROACH |
15:00-15:15 |
Oral 9. Sergey Pozdnyakov (Moscow Institute of Physics and Technology, Russia) MACHINE LEARNING POTENTIAL |
15:15-15:30 |
Oral 10. Ivan Mayorov (Pirogov Russian National Research Medical University, Russia) INCREASING OF QSAR MODEL ACCURACY THROUGH DATA HOMOGENISATION ON A CASE STUDY FOR HIV-1 REVERSE TRANSCRIPTASE |
15:30-16:00 |
Coffee – break |
16:00-18:00 |
Tutorial 2. Vitaly Solov’ev (Institute of Physical Chemistry and Electrochemistry, Russia) THE ISIDA_QSPR PROGRAM: ENSEMBLE QSPR MODELING ON FRAGMENT DESCRIPTORS |