Tuesday | Wednesday | Thursday | Friday | ||
27 September | 28 September | 29 September | 30 September | ||
14.00-14.30 | 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 - S.D. Varfolomeev. Speakers: S.D. Varfolomeev, A.V. Nemukhin, A.V. Golovin, N.M. Vitkovskaya, A.V. Lankin, E.Yu. Larionova, A.L. Tchougreeff, L. A. Chernozatonskii, R.R. Nazmutdinov | |
14.30-14.50 | Oral presentation. A. Tropsha: Data curation is critical for the success of molecular modeling research. | Oral presentation. I. Tetko: How chemoinformatics can help chemists? | |||
14.50-15.10 | 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. | ||
15.10-15.40 | 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. | |||||
15.40-15.55 | 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. | |||
16.00-16.20 | Coffee-break | Closing ceremony | |||
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 | ||
16.50-17.10 | 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 | |||
17.10-17.30 | 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 | |||
17.30-17.50 | 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. | ||
17.50-18.10 | 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. | |||
18.10-18.30 | 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. | |||
18.30-20.00 | Poster session | Poster session | Poster session | ||