- Big Data in chemistry
- Material Informatics
- Machine-Learning methods
- Virtual screening techniques
- In silico pharmacology
Program
The program includes plenary lectures, poster session, oral presentations and hands-on tutorials. It covers the following topics :
Monday 27 June
| 13:40 - 16:40 | Registration | |
| 9:00 - 16:15 | Preconference session “Introduction to Chemoinformatics” | |
| 16:45 - 17:00 | Opening | |
| 17:00 - 18:00 | Jürgen BAJORATH
(University of Bonn, Germany) |
Rationalizing Molecular Promiscuity through Data Analysis and Explainable Machine Learning |
| 18:00 - 19:45 | Welcome Party | |
Tuesday 28 June
| 9:00 - 9:40 | Gisbert SCHNEIDER
(ETH Zurich, Switzerland) |
De Novo Molecular Design with Machine Intelligence |
| 9:40-10:20 | Emilio BENFENATI
(Ist. Ricerche Farm. Mario Negri, Milan, Italy) |
In silico models for the REACH and the food regulation : perspectives for the near future |
| 10:20-10:40 | coffee break | |
| 10:40-11:20 | Connor COLEY
(Massachusetts Institute of Technology, Cambridge, USA) |
Learning patterns of chemical reactivity from experimental data |
| 11:20-12:00 | Matthias RAREY
( University of Hamburg, Germany) |
Chemoinformatics operating in Chemical Space |
| 12:00-14:00 | Lunch | |
| 14:00-14:20 | Marcus GASTREICH
(BioSolveIT Germany) |
Why Everybody Talks About Chemical Space Exploration |
| 14:20-14:40 | David RINALDO
(Schrödinger GmbH) |
Finding Hits in Large Chemical Spaces by Combining Docking with Deep Learning |
| 14:40-15:00 | Brice HOFFMANN
(IKTOS, France) |
Representing, predicting, and generating simple and complex peptides |
| 15:00-17:00 | Tutorial 1 – Gilles MARCOU _ (University of Strasbourg, France) |
Tutorial on Generative Topographic Mapping Landscapes |
| 17:00-19:00 | Poster session | Beer & Bretzel |
Wednesday 29 June
| 9:00-9:40 | Alex TROPSHA
(University of North Carolina, USA) |
Development of Biomedical Knowledge Graphs and their application to drug discovery |
| 9:40-10:20 | Hanoch SENDEROWITZ
(Bar Ilan University, Israel) |
Materials Informatics : The marriage of materials and data sciences |
| 10:20-10:40 | coffee break | |
| 10:40-11:20 | Thierry LANGER
(University of Vienna, Austria) |
Approaches to Next Generation Pharmacophore Modelling |
| 11:20-12:00 | Pavel POLISHCHUK
(Palacky University, Olomouc, Czech Republic) |
Explainable artificial intelligence : evolution, achievements and perspectives |
| 12:00-14:00 | Lunch | |
| 14:00-14:20 | Francois BERENGER
(University of Tokyo, Japan) |
Molecular Generation by Fast Assembly of (Deep)SMILES Fragments |
| 14:20-14:40 | Johanna GIOVANNINI
(University of Caen, France) |
Towards DAG-based interactive pharmacophore exploration : application to the BCR-ABL ligand set |
| 14:40-15:00 | Nathalie LAGARDE (Replacing Matthieu MONTES)
(HESAM University, Paris, France) |
VTX : High-performance molecular structure and dynamics visualization software |
| 15:00-17:00 | Tutorial 2 – Célien JACQUEMARD _ (University of Strasbourg, France) |
Tutorial on protein cavities alignment with ProCare |
| 17:00-19:00 | Beer & Bretzel | |
Thursday 30 June
| 9:00-9:40 | Johannes KIRCHMAIR
(University of Vienna, Austria) |
Cheminformatics in Natural Product-based Drug Discovery |
| 09:40-10:00 | Yuliana ZABOLOTNA
(University of Strasbourg, France) |
ChemSpace Atlas : Multiscale Chemography of Ultra-Large Libraries For Drug Discovery |
| 10:00-10:20 | Črtomir PODLIPNIK
(University of Ljubljana, Slovenia) |
COVID.SI - A Crowdsourced Drug Discovery Project |
| 10:20-10:40 | coffee break | |
| 10:40-11:00 | Joao AIRES DE SOUSA
(New University of Lisbon, Portugal) |
ML prediction of C-H bond energies : calibration of DFT-based models with experimental data |
| 11:00-11:20 | Moritz WALTER
(University of Sheffield, United Kingdom) |
Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features |
| 11:20-12:00 | Ola ENGKVIST
(ASTRAZENECA, Gothenburg, Sweden) |
AI for drug design an industrial perspective |
| 12:00-14:00 | Lunch | |
| 15:00-19:00 | Cultural Program | |
| 19:00 | Conference Dinner | |
Friday 1 July
| 9:00-9:40 | José L. MEDINA-FRANCO
(National Autonomous University, Mexico) |
Advancing epigenetic drug discovery with epi-informatics |
| 9:40-10:20 | Artem CHERKASOV
(University of British Columbia, Canada) |
Deep Docking – the AI-enabled platform for advanced virtual screening |
| 10:20-10:40 | coffee break | |
| 10:40-11:20 | Olivier TABOUREAU
(Paris Cité University, France) |
Cheminformatics and Network science applied with high content screening data |
| 11:20-12:00 | Nikolaus STIEFL
(Novartis, Switzerland) |
Augmenting Drug Hunters with Generative Chemistry Models |
| 12:00 | Closure | |