14.00-14.40 School. Lecture 1. A. Varnek. Chemoinformatics - basic conceptions and application.
Key-note presentation. A. Oganov: New methods of computational materials discovery.
Key-note presentation. V.V. Poroikov: Integral estimation of xenobiotics' toxicity with regard to their metabolism in human organism.
Round table. Moderator -
L. A. Chernozatonskii,
Oral presentation. A. Tropsha: Data curation is critical for the success of molecular modeling research.
Oral presentation. I. Tetko: How chemoinformatics can help chemists?
14.40-15.20 School. Lecture 2. T.I. Madzhidov. Chemical structure representation and databasing.
Oral presentation. A. Varnek: Generative Topographic Mapping - universal tool for chemical space analysis.
Oral presentation. A.V. Nemukhin: Computer modelling of molecular processes in proteins.
Oral presentation. I.I. Baskin:Exploration of the Chemical Space of Metal Binders Using Generative Topographic Mapping.
Oral presentation. S.V. Lushchekina: Methods of molecular medeling in biochemical and biomedical problems. Cholinesterases family.
15.20-16.00 School. Lecture 3. I.I. Baskin. Structure-property modeling.
Short presentation. E. Mokshina: QSPRvs gc: structural interpretation of critical properties.
Short presentation. M.N. Golosnaya: The investigation of the structure and properties of the stabilized gold clusters in the theoretical framework.
16.30 - 16.50
16.30-17.10 School. Lecture 4. P.G. Polishchuk. Structure-based drug design.
Oral presentation. V.Е. Kuz'min: Hybrid (2+0.x)d-QSAR models. Consideration of stereochemical features for compounds in topological representations of molecular structure
Oral presentation. M. Pirtskhalava: QSAR modelling of antimicrobial peptides
Oral presentation. Т.I. Madzhidov: Prediction of optimal reaction conditions
Oral presentation. V.А. Palyulin: Ionotropic Glutamate Receptors: Molecular Dynamics Simulation and QSAR Studies of Ligand-Receptor Interactions
Oral presentation. V.B. Sulimov: Docking accuracy: quantum-chemical approach and the role of solvent
Oral presentation. А.М. Egorov: In silico search and chemical design of effectors to overcome bacterial resistance towards beta-lactam antibiotics
17.10 - 17.50 School. Lecture 5. V.V. Poroikov: Drug repositioning: new applications for known drugs or system biomedicine?
Oral presentation. E. Bartashevich: Making subatomic electronic descriptors predictive: the case of halogen bonds.
Oral presentation. P.M. Vasiliev: Consensus ensemble neural network modeling of maillard reaction inhibitors.
Oral presentation. P.G. Polishchuk: Predictivity vs. Interpretability of QSAR models: friends or foes?
Oral presentation. D. Baev: Computer-aided design of new fluorine-containing non-opioid analgetics.
Oral presentation. V.V. Vasilevskaya: Hypercrosslinked polymer networks: multiscale computer simulation.
Oral presentation. N.P. Gritsan: High-level calculations of the electronic structure and magnetic properties of the heavy metal complexes of redox-active ligands.