November 28, 2014 | |
Butlerov Memorial Auditorium, Museum of Kazan School of Chemistry, Kazan Federal University | |
8:30-12:00 | Registration |
9:00-9:15 | Opening Ceremony Introduction (A. Varnek) |
9:15-10:00 | I. Baskin (M.V. Lomonosov Moscow State University, Russia), Lecture: Reaction representations and synthesis design |
10:00-10:45 | A. Varnek (University of Strasbourg, France), Lecture: Reaction mining with CGR: problems and perspectives |
10:45-11:15 | Coffee-break |
11:15-11:45 | D. Horvath (CNRS, France), Short lecture: Design of a general-purpose European compound screening library for EU-OPENSCREEN |
11:45-12:15 | G. Marcou (University of Strasbourg, France), Oral presentation: Towards an expert system for predicting reaction conditions: the Michael reaction case |
12:15-12:40 | V. Solov'ev (Institute of Physical Chemistry and Electrochemistry, Russia), Oral presentation: Modelling of hydrogen bond thermodynamics |
12:40-14:00 | Lunch |
14:00-14:45 | A. Tropsha (University of North Carolina at Chapel Hill, USA ), Lecture: Current trends in QSAR modeling |
14:45-15:10 | P. Polishchuk (A.V. Bogatsky Physico-Chemical Institute, Ukraine), Oral presentation: Exploring the black box: structural and functional interpretation of QSAR models |
15:10-15:40 | Coffee-break |
15:40-16:25 | I. Tetko (Helmholtz Zentrum München, Germany), Lecture: Experimental design methods |
16:25-16:55 | M. Balakina (A.E. Arbuzov Institute of Organic and Physical Chemistry, Russia), Short lecture: Design of polymer materials with quadratic nonlinear-optical activity |
16:55-17:20 | O. Klimchuk (University of Strasbourg, France), Oral presentation: Data complexity challenge in QSPR modeling: case of ionic liquids |
17:20-17:50 | T. Madzhidov (Kazan Federal University, Russia), Short lecture: Approaches to create atom-to-atom mapping in chemical reactions |
November 29, 2014 | |
Butlerov Memorial Auditorium, Museum of Kazan School of Chemistry, Kazan Federal University | |
10:00-10:45 | A. Shamov (Kazan National Research Technological University, Russia), Lecture: Basic principles of reaction modeling by Quantum Chemistry |
10:45-11:10 | G. Khrapkovskii (Kazan National Research Technological University, Russia), Oral presentation: Quantum chemical study of the C-nitrocompounds gas-phase monomolecular decomposition mechanisms |
11:10-11:45 | A. Kuznetsov (Kazan National Research Technological University, Russia), Short lecture: Addressing challenges in the use of combined cluster-continuum solvent models in predicting thermodynamics properties of ionic species in aqueous solutions |
11:45-12:15 | Coffee-break |
12:15-12:45 | V. Kalchenko (Institute of Organic Chemistry, Ukraine), Short lecture: Synthesis, Structure and Recognition Properties of Chiral Calixarenes |
12:45-13:15 | V. Mamedov (A.E. Arbuzov Institute of Organic and Physical Chemistry, Russia), Short lecture: Ring Transformation Reactions of Quinoxalinones with “Outside” Group Participation – Efficient Method for Synthesizing Biheterocyclic Systems |
13:15-13:30 | Closing Ceremony |
15:00-17:00 | Round Table Discussion |