The workshop is organized in collaboration with the Data Science Institute at Bar Ilan University (http://dsi.biu.ac.il/)
Organizing Committee
- Hanoch Senderowitz (BIU, Ramat-Gan, Israel)
- Alexandre Varnek (UdS, Strasbourg, France)
Confirmed speakers
Alexander Tropsha (University of North Carolina at Chapel Hill, USA)
Alexandre Varnek (University of Strasbourg, Strasbourg, France)
Amiram Goldblum (Hebrew University, Jerusalem, Israel)
Amnon albeck (Bar-Ilan University, Ramat-Gan, Israel)
Stephan Ehrlich (Schrodinger Inc.)
Dan Major (Bar-Ilan University, Ramat-Gan, Israel)
Dragos Horvath (University of Strasbourg, Strasbourg, France)
Elana Rothstein (Bar-Ilan University, Ramat-Gan, Israel)
Igor Baskin (Lomonosov Moscow State University, Moscow, Russia)
Gilles Marcou (University of Strasbourg, Strasbourg, France)
Masha Niv (Hebrew University, Rechovot Israel)
Nir London (Weizmann Institute of Science)
Regina Politi (LexisNexis, North Carolina, USA)
Roland Stote (University of Strasbourg, Strasbourg, France)
Timur Madzhidov (Kazan Federal University, Kazan, Russia)
Vladimir Poroikov (Institute of Biomedical Chemistry, Moscow, Russia)
Avi Yosipof (the College of Law & Business, Ramat Gan, Israel)
Hanoch Senderowitz (Bar-Ilan University, Ramat-Gan, Israel)
Yoram Louzoun (Bar-Ilan University, Ramat-Gan, Israel)
Igor Tetko (Helmholtz Zentrum Muenchen - German Research Center for Environmental Health, Munich, Germany)
Registration
Participation in the conference is free but requires registration.
Please click here to fill the registration form.
Conference venue
The conference will take place at the Seminar Room of the Department of Chemistry (Building 211), Bar-Ilan University. Ramat-Gan, Israel.
Program
Tuesday, May 22nd
| 08:30-09:00 |
Registration |
| 09:00-09:15 |
Opening remarks: Alexandre Varnek, University of Strasbourg, Hanoch Senderowitz, Bar-Ilan University. |
Session 1 - Chair: Amiram Goldblum (Hebrew University, Jerusalem)
| 09:15-09:40 |
Lecture 1 Chemography analysis of drug-like chemical space (Alexandre Varnek, University of Strasbourg) |
| 09:40-10:05 |
Lecture 2 The GTM approach to interpretation of classification models (Gilles Marcou, University of Strasbourg) |
| 10:05-10:30 |
Lecture 3 Universal reaction mining approach based on Condensed Graph of Reaction (Timur Madzhidov, Kazan Federal University) |
| 10:30-11:00 |
coffee break |
Session 2 - Chair: Vladimir Poroikov (Institute of Biomedical Chemistry, Moscow)
| 11:00-11:25 |
Lecture 4 Application of machine learning approaches in text mining (Regina Politi, LexisNexis) |
| 11:25-11:50 |
Lecture 5 Discovery and design of novel bioactive compounds by mining structured and unstructured knowledge bases (Alex Tropsha, University of North Carolina at Chapel Hill) |
| 11:50-12:15 |
Lecture 6 Iterative Stochastic Elimination Algorithm for drug discovery by targeting and multitargeting (Amiram Goldblum, Hebrew University) |
| 12:15:12:40 |
Lecture 7 Continuous Molecular Fields in Building 3D QSAR Models (Igor Baskin, Lomonosov Moscow State University) |
| 12:40-14:00 |
Lunch break |
| 14:00-15:30 |
Schrodinger Tutorial |
| 15:30-16:00 |
Coffee break |
Session 3 - Chair: Antonella Di Pizio (Hebrew University, Jerusalem)
| 16:00-16:25 |
Lecture 8 The taste of molecules - challenges and surprises (Masha Niv, Hebrew University) |
| 16:25-16:50 |
Lecture 9 Rescoring of Docking Poses under Occam’s Razor – Are there Simpler Solutions? (Dragos Horvath, CNRS / University of Strasbourg) |
| 16:50-17:15 |
Lecture 10 Covalent Ligand Discovery via Docking and Fragment Based Approaches (Nir London, Weizmann Institute) |
Wednesday, May 23rd
Session 4 - Chair: Alexander Tropsha (UNC)
| 09:00-09:25 |
Lecture 11 Informatics: Data science applications for material science and drug design (Avi Yosipof, the College of Law & Business, Ramat Gan, Israel) |
| 09:25-09:50 |
Lecture 12 Molecular Modeling of Bio-Targets: Chef’s Selection (Hanoch Senderowitz, Bar-Ilan University) |
| 09:50-10:15 |
Lecture 13 AutoTS: An automated transition state search tool (Stephan Ehrlich, Schrodinger Inc.) |
| 10:15-10:45 |
Coffee break |
Session 5 - Chair: Anil Mhashal (Bar-Ilan University, Ramat-Gan)
| 10:45-11:10 |
Lecture14 Reading function and location from Interaction Graphs (Yoram Louzoun, Bar-Ilan University) |
| 11:10-11:35 |
Lecture 15 Rhomboid proteases - substrates, allosteric effectors and inhibitors (Amnon Albeck, Bar-Ilan University) |
| 11:35-12:00 |
Lecture 16 Nuclear receptor structural dynamics: implication of pathogenic mutations (Roland Stote, CNRS / University of Strasbourg) |
| 12:00:12:25 |
Lecture 17 Multiscale simulations of enzyme reactions (Dan Major, Bar Ilan University) |
| 12:25-14:00 |
Lunch break |
Session 6 - Chair: Dragos Horvath, University of Strasbourg
| 14:00-14:25 |
Lecture18 Use of multi-learning to predict stability of chemical compounds (Igor Tetko, Helmholtz Zentrum Muenchen - German Research Center for Environmental Health, Germany) |
| 14:25-14:50 |
Lecture 19 Synthetically Accessible Virtual Inventory: Can New Antiretroviral Agents Be Found Among the 283 mln Molecules? (Vladimir Poroikov, Institute of Biomedical Chemistry) |
| 14:50-15:10 |
Concluding remarks |
