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Program


The Book of Abstracts is available in PDF .


Program of

the Second Kazan Summer School in Chemoinformatics


TIMEJuly 6, 2015TIMEJuly 7, 2015TIMEJuly 8, 2015TIMEJuly 9, 2015



Chair -

I. Gasteiger


Chair - A. Tropsha


Chair -

A. Varnek

9:00-

14:00

Registration

9:00-

9:45

Plenary 

Lecture 5/ H.

Senderowitz (Israel) "Statistical Modeling in Material Sciences"

Presentation

Abstract

9:00-

9:45

Plenary 

Lecture 8

/T.Langer 

(Austria) "Chemical Feature-Based 3D Pharmacophore Models For Drug Design: Current And Future Aspects"

Abstract

9:00-

9:25

Key-note Lecture 3 / P. Polischuk (Ukraine)  "Applications of the Mixtures Representation Approach in QSAR Modeling"

Presentation

Abstract

9:45-

10:30

Plenary

 Lecture 6

/ J. Aires de Sousa (Portugal) "Machine learning with large datasets of quantum chemistry calculations"

Abstract

9:45-

10:30

Plenary Lecture 9

/ I. Baskin

(Russia)

"3D QSAR:

Achievements

and Perspectives"

Abstract

9:25-

9:50

Key-note Lecture 4 / B. Creton (France)  "Structure-Property modelling in the oil industry"

Presentation

Abstract

9:50-

10:15

Key-note Lecture 5 / T. Madzhidov (Russia)  "CGR approach to reaction mining"

10:30-

11:00

Coffee - break

10:30-

11:00

Coffee - break

10:15-

11:05

Coffee - break

Chair -

T.Langer


Chair -

H.Senderowitz


Chair -

J.Aires de Sousa

11:00-

11:45

Plenary Lecture 7 / I. Tetko (Germany) "Prediction-driven Matched Molecular Pairs  to interpret and compare QSPR/QSRR models"

Presentation

Abstract

11:00-

11:45

Plenary

Lecture 10

/ A.Tropsha (USA)

"Current trends in

QSAR Modeling"

Presentation

Abstact

11:05-

11:30

Key-note Lecture 6 / V. Solov'ev (Russia)  "QSPR Models for Halogen Bond Strength"

Presentation

11:45-

11:55

Oral 1

D.Shulga (Russia)

“Perspectives of direct modeling of halogen bonding in
early drug discovery”

Abstract

11:45-

12:10

Key-note Lecture 2 / D. Horvath (France) "Conformational Sampling & Docking: State-of-the-art and Challenges"

Presentation

Abstract

11:30-

11:55

Key-note Lecture 7 / G. Marcou (France) "A Measure for QSAR Modelability and for Data Organization"

Abstract

11:55-

12:05

Oral 2

V.B.Siramshetty (Germany)

“Potential drug repositioning opportunities for ebola
virus disease”

Abstract

12:05-

12:15

Oral 3

O.Tarasova (Russia)

“Application of the large-scale database to the QSAR
modeling of the HIV-1 reverse transcriptase inhibitors”

Abstract

11:55-

12:40

Plenary Lecture 11 / V. Poroikov (Russia) "Drug Discovery: Science, Art, Business"

Presentation

Abstract

12:15-

12:25

Oral 4

P.Sidorov (France)

“Mappability of Drug-like Space: towards a
polypharmacologically competent map of drug-relevant
compounds”

Abstract

12:30-

14:30

Lunch

12:10-

14:30

Lunch

12:40-

13:00

Closing Ceremony

Chair -

A.Varnek


Chair - T.Madzhidov


Chair - T.Madzhidov

14:00-

14:15

Opening Ceremony

14:30-

15:30

Tutorial 1/

D.Erokhin, V.-P. Hyuttinen, T.Khristova (CAS, USA) "CAS SciFinder - Nr. 1 Search Tool for Chemistry and Life Science Information"

Abstract


14:30-

16:00

Tutorial 3 / T.Langer (Inte:Ligand, Germany) "LigandScout - efficient tool for pharmacophore modeling"


Description

15:00-

19:30

Excursion

14:15-

14:35

Plenary

Lecture 1

/ I. Antipin

(Russia),

"Kazan

School of

Chemistry"

14:35-

15:20

Plenary

Lecture 2

/ J.Gasteiger

(Germany) "Solved and

Unsolved

Problems

in Chemo-informatics"

Presentation

Abstract

15:20-

15:50

Coffee - break

15:30-

16:00

Coffee - break

16:00-

16:30

Coffee - break


Chair - I. Tetko


Chair - T.Madzhidov
Chair - T.Madzhidov

15:50-

16:35

Plenary Lecture 3 / A. Varnek (France) “Chemical Space paradigm in Chemoinfor-matics”

Presentation

Abstract

16:00-

17:00

Tutorial 2/ A.   Khudoshin  (Elsevier, Niederlands) "How to manage information chalanges in chemistry and medicinal chemistry?“

Abstract

Description

16:30-

18:00

Tutorial 4 / M. Gastreich (BioSolveIT, Germany) "Staying Critical All the Way: Where to Pay Extra Attention in Lead Generation and Optimization"

Abstract

Description

16:35-

17:20

Plenary Lecture 4 / V.Tkachenko (UK)

"Chemical databasing. State of the art

and current challenges"

Presentation

Abstract

17:20-

17:45

Key-note Lecture 1 / V. Palyulin (Russia) "Molecular Field Topology Analysis as an Advanced

Tool for QSAR/QSPR Studies"

Presentation

Abstract

17:00-

19:00

Poster Session

/Coffee Break

18:00-

21:00

Welcome-

Party