Научная программа/Scientific program
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 Scientifique, France): “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 Sciences, Russia): “Drug Design & Discovery in Academia”
9. Igor TETKO (Helmholtz Zentrum München, Germany): “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 Scientifique, France):
“Database management” (using ChemAxon instruments)
2. Igor TETKO (Helmholtz Zentrum München, Germany):
“Structure-property relationships modeling” (using OChem resources)
3. Sharon BRYANT (Inte:Ligand GmbH, Austria):
“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 Scientifique, France):
“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
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August 25, 2013
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Arrival day |
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13:00-15:00 |
Registration (for Kazan citizens) |
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15:00-19:00 |
Excursion Program |
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August 26, 2013
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8:00-9:00 |
Registration (for other Participants) |
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9:00-9:15 |
Opening ceremony |
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Lecture Session 1 Chairman – V. Poroikov |
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9:15-10:15 |
A. Varnek (Strasbourg, France) |
Chemoinformatics: Basic Concepts and Areas of Application |
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10:15-11:15 |
T. Madzhidov (Kazan, Russia) |
Chemical Databases: Encoding, Storage and Search of Chemical Structures |
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11:15-11:45 |
Coffee-break |
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11:45-12:30 |
V.-P. Hyttinen (CAS, Finland) |
Basics about CAS and SciFinder |
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12:30-14:00 |
Lunch |
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Oral Session 1 Chairman – I. Tetko |
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14:00-14:20 |
V.S. Abrukov (Cheboksary, Russia) |
Artificial neural networks for creation of knowledge bases in scientific and applied research |
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14:20-14:40 |
N.I. Baranova (Saint-Peterburg, Russia) |
QSAR modeling of calculation IC50 for Xa coagulation factor |
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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 |
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15:00-15:30 |
P. Polishchuk (Odessa, Ukraine) |
Development of "non-classical" antagonists of fibrinogen receptors - promising anti-platelet agents |
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15:30-16:00 |
Coffee-break |
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Tutorial Session 1 |
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16:00-18:00 |
G. Marcou, D. Horvath (Strasbourg, France) |
Tutorial with ChemAxon |
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18:00-20:00 |
Welcome party |
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August 27, 2013
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Lecture Session 2 Chairman – T. Langer |
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9:00-10:00 |
I. Baskin (Moscow, Russia) |
Obtaining, Validation and Application of SAR/QSAR Models |
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10:00-11:00 |
A. Tropsha (Chapel Hill, USA) |
SAR/QSAR Modelling: State of the Art |
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11:00-11:30 |
Coffee-break |
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11:30-12:30 |
I. Tetko (Munich, Germany) |
ADMET Predictions |
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12:30-14:00 |
Lunch |
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Tutorial Session 2 |
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14:00-16:00 |
I. Tetko (Munich, Germany) |
Tutorial with QSAR modeling |
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16:00-18:00 |
Poster Session |
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August 28, 2013
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Lecture Session 3 Chairman – A. Tropsha |
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9:00-10:00 |
D. Horvath (Strasbourg, France) |
Conformational Sampling |
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10:00-11:00 |
T. Langer (Strasbourg, France) |
Pharmacophores and Its Applications |
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11:00-11:30 |
Coffee-break |
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11:30-12:30 |
G. Marcou (Strasbourg, France) |
Molecular Docking Methods |
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12:30-14:00 |
Lunch |
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Tutorial Session 3 |
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14:00-16:00 |
S. Bryant (Vienna, Austria) |
Tutorial with LigandScout |
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16:00-16:30 |
Coffee-break |
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16:30-18:30 |
G. Marcou, D. Horvath (Strasbourg, France) |
Tutorial with LeadIt |
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August 29, 2013
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Oral Session 2 Chairman – K. Balakin |
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9:00–9:20 |
S.V. Luschekina (Moscow, Russia) |
Refining Molecular Modeling Techniques: 2-Amino-5-Halomethyl-Thiazolines Esterase Profile Case Study |
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9:20-9:40 |
E. Muratov (Odessa, Ukraine) |
Obscurum per obscurius: computer-aided design of novel antivirals using Simplex approach |
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9:40-10:00 |
L.A. Uroshlev (Moscow, Russia) |
Algorithm for prediction ions in protein structures |
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10:00-10:30 |
V. Solovev (Moscow, Russia) |
Substructural Molecular Fragments in Consensus QSPR Modeling |
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10:30-11:00 |
Coffee-break |
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Lecture Session 4 Chairman – A. Varnek |
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11:00-12:00 |
K. Balakin (Moscow, Russia) |
Computational Mapping Tools for Drug Discovery
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12:00-13:00 |
V. Poroikov (Moscow, Russia) |
Drug Design & Discovery in Academia |
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13:00-13:30 |
Winner award ceremony, Closure of the School |
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Post-School event (all Participants are welcome to attend)
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14:30-16:30 |
N. Krukovskaya (CAS, Russia) |
Basic features how to explore references, structures and reactions with SciFinder |
