3rd Kazan Summer School on Chemoinformatics


The main topics of the School are:

  • Basics of chemoinformatics and QSAR approaches,
  • Sources of chemical information, its storage and retrieval,
  • SAR/QSAR/QSPR modeling,
  • Structure-based drug design.

Program:

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
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 (Palacký 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
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
18:00-18:20 Closing ceremony

July 13, 2017 at 06:37. Ramil Nugmanov