Program

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