НАУЧНАЯ ПРОГРАММА

Научная программа доступна здесь  и опубликована ниже на странице (на английском).


Пленарные доклады (в некоторых случаях указаны не окончательные названия):

1. Alexandre VARNEK (Université de Strasbourg, France): “Chemoinformatics: basic concepts and areas of application”

2. Konstantin BALAKIN (Moscow Institute of Physics and Technology, Russia): “Computational Mapping Tools for Drug Discovery”

3. Alexander TROPSHA (University of North Carolina in Chapell Hill, USA): “SAR/QSAR Modelling: state of the art”

4. Igor BASKIN (Lomonosov Moscow State University, Russia): “Machine-Learning methods”

5. Dragos HORVATH (Centre National de la Recherche ScientifiqueFrance): “Conformational sampling”

6. Thierry LANDER (Prestwick Chemical, France): “Pharmacophores and its applications”

7. Gilles MARCOU (Université de Strasbourg, France): “Molecular docking methods”

8. Vladimir POROIKOV (Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical SciencesRussia): “Drug Design & Discovery in Academia”

9. Igor TETKO (Helmholtz Zentrum MünchenGermany): “ADME/Tox Prediction Approaches”

10. Timur MADZHIDOV (Kazan Federal University, Russia): “Chemical databases: encoding, storage and search of chemical structures”

 

Практические занятия :

1. Gilles MARCOU (Université de Strasbourg, France), Dragos HORVATH (Centre National de la Recherche ScientifiqueFrance):

“Database management” (using ChemAxon instruments)

2. Igor TETKO (Helmholtz Zentrum MünchenGermany):

“Structure-property relationships modeling” (using OChem resources)

3. Sharon BRYANT (Inte:Ligand GmbHAustria):

“Ligand-based and structure-based pharmacophors in virtual screening” (using LigandScout)

4. Gilles MARCOU (Université de Strasbourg, France), Dragos HORVATH (Centre National de la Recherche ScientifiqueFrance):

“Molecular docking approach for virtual screening” (using LeadIt)

 

Устные доклады участников:

V. Solovev (Moscow, Russia): Substructural Molecular Fragments in Consensus QSPR Modeling

P. Polishchuk (Odessa, Ukraine): RGD peptidomimetics (provisional title)

V.S. Abrukov (Cheboksary, Russia): Artificial neural networks for creation of knowledge bases in scientific and applied research

N.I. Baranova (Saint-Petersburg, Russia): QSAR modeling of calculation IC50 for Xa coagulation factor

O.V. Galzitskaya (Moscow, Russia): How to Determine the Size of the Nucleus of Protofibrils from the Concentration Dependence of the Lag-Time Of Aggregation? Experimental Application: Insulin and Lys-Pro Insulin

S.V. Luschekina (Moscow, Russia): Refining Molecular Modeling Techniques: 2-Amino-5-Halomethyl-Thiazolines Esterase Profile Case Study

E. Muratov (Odessa, Ukraine): Obscurum per obscurius: computer-aided design of novel antivirals using Simplex approach

L.A. Uroshlev (Moscow, Russia): Algorithm for prediction ions in protein structures



Стендовые доклады участников:

Планируется организация стендовой сессии для презентации докладов участниками Школы. Среди представленных докладов будет организован конкурс на лучший стендовый доклад.



Присланные тезисы докладов будут опубликованы в Сборнике.

 

PROGRAM of

Kazan Summer School in Chemoinformatics

 

August 25, 2013

 

Arrival day

13:00-15:00

Registration (for Kazan citizens)

15:00-19:00

Excursion Program

 

August 26, 2013

 

8:00-9:00

Registration (for other Participants)

9:00-9:15

Opening ceremony

 

Lecture Session 1

Chairman – V. Poroikov

9:15-10:15

A. Varnek

(Strasbourg, France)

Chemoinformatics: Basic Concepts and Areas of Application

10:15-11:15

T. Madzhidov

(Kazan, Russia)

Chemical Databases: Encoding, Storage and Search of Chemical Structures

11:15-11:45

Coffee-break

11:45-12:30

V.-P. Hyttinen

(CAS, Finland)

Basics about CAS and SciFinder

12:30-14:00

Lunch

 

Oral Session 1

Chairman – I. Tetko

14:00-14:20

V.S. Abrukov

(Cheboksary, Russia)

Artificial neural networks for creation of knowledge bases in scientific and applied research

14:20-14:40

N.I. Baranova

(Saint-Peterburg, Russia)

QSAR modeling of calculation IC50 for Xa coagulation factor

14:40-15:00

O.V. Galzitskaya

(Moscow, Russia)

How to Determine the Size of the Nucleus of Protofibrils from the Concentration Dependence of the Lag-Time Of Aggregation? Experimental Application: Insulin and Lys-Pro Insulin

15:00-15:30

P. Polishchuk

(Odessa, Ukraine)

Development of "non-classical" antagonists of fibrinogen receptors - promising anti-platelet agents

15:30-16:00

Coffee-break

 

Tutorial Session 1

16:00-18:00

G. Marcou, D. Horvath

(Strasbourg, France)

Tutorial with ChemAxon

18:00-20:00

Welcome party

 

August 27, 2013

 

 

Lecture Session 2

Chairman – T. Langer

9:00-10:00

I. Baskin

(Moscow, Russia)

Obtaining, Validation and Application of SAR/QSAR Models

10:00-11:00

A. Tropsha

(Chapel Hill, USA)

SAR/QSAR Modelling: State of the Art

11:00-11:30

Coffee-break

11:30-12:30

I. Tetko

(Munich, Germany)

ADMET Predictions

12:30-14:00

Lunch

 

Tutorial Session 2

14:00-16:00

I. Tetko

(Munich, Germany)

Tutorial with QSAR modeling

16:00-18:00

Poster Session

 

August 28, 2013

 

 

Lecture Session 3

Chairman – A. Tropsha

9:00-10:00

D. Horvath

(Strasbourg, France)

Conformational Sampling

10:00-11:00

T. Langer

(Strasbourg, France)

Pharmacophores and Its Applications

11:00-11:30

Coffee-break

11:30-12:30

G. Marcou

(Strasbourg, France)

Molecular Docking Methods

12:30-14:00

Lunch

 

Tutorial Session 3

14:00-16:00

S. Bryant

(Vienna, Austria)

Tutorial with LigandScout

16:00-16:30

Coffee-break

16:30-18:30

G. Marcou, D. Horvath

(Strasbourg, France)

Tutorial with LeadIt

 

August 29, 2013

 

 

Oral Session 2

Chairman – K. Balakin

9:00–9:20

S.V. Luschekina

(Moscow, Russia)

Refining Molecular Modeling Techniques: 2-Amino-5-Halomethyl-Thiazolines Esterase Profile Case Study

9:20-9:40

E. Muratov

(Odessa, Ukraine)

Obscurum per obscurius: computer-aided design of novel antivirals using Simplex approach

9:40-10:00

L.A. Uroshlev

(Moscow, Russia)

Algorithm for prediction ions in protein structures

10:00-10:30

V. Solovev

(Moscow, Russia)

Substructural Molecular Fragments in Consensus QSPR Modeling

10:30-11:00

Coffee-break

 

Lecture Session 4

Chairman – A. Varnek

11:00-12:00

K. Balakin

(Moscow, Russia)

Computational Mapping Tools for Drug Discovery

 

12:00-13:00

V. Poroikov

(Moscow, Russia)

Drug Design & Discovery in Academia

13:00-13:30

Winner award ceremony, Closure of the School

 

 

 

Post-School event (all Participants are welcome to attend)

14:30-16:30

N. Krukovskaya

(CAS, Russia)

Basic features how to explore references, structures and reactions with SciFinder