The program includes plenary lectures, poster session, oral presentations and hands-on tutorials. It covers the following topics :
- Big Data in chemistry
- Material Informatics
- Machine-Learning methods
- Virtual screening techniques
- In silico pharmacology
Monday 27 June
| 13:40 – 16:40 | Registration | |
| 09:00 – 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 Video |
| 18:00 – 19:45 | Welcome Party |
|
Tuesday 28 June
| 09:00-09:40 | Gisbert SCHNEIDER (ETH Zurich, Switzerland) | De Novo Molecular Design with Machine Intelligence Slides Video |
| 09:40-10:20 | Emilio BENFENATI (Ist. Ricerche Farm. Mario Negri, Milan, Italy) | In silico models for the REACH and the food regulation : perspectives for the near future Slides Video |
| 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 Slides Video |
| 11:20-12:00 | Matthias RAREY ( University of Hamburg, Germany) | Chemoinformatics operating in Chemical Space Slides |
| 12:00-14:00 | Lunch | |
| 14:00-14:20 | Marcus GASTREICH (BioSolveIT Germany) | Why Everybody Talks About Chemical Space Exploration Slides Video |
| 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 Slides Video |
| 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
| 09:00-09:40 | Alex TROPSHA (University of North Carolina, USA) | Development of Biomedical Knowledge Graphs and their application to drug discovery Video |
| 09:40-10:20 | Hanoch SENDEROWITZ (Bar Ilan University, Israel) | Materials Informatics : The marriage of materials and data sciences Slides Video |
| 10:20-10:40 | coffee break | |
| 10:40-11:20 | Thierry LANGER (University of Vienna, Austria) | Approaches to Next Generation Pharmacophore Modelling Slides Video |
| 11:20-12:00 | Pavel POLISHCHUK (Palacky University, Olomouc, Czech Republic) | Explainable artificial intelligence : evolution, achievements and perspectives Slides Video |
| 12:00-14:00 | Lunch | |
| 14:00-14:20 | Francois BERENGER (University of Tokyo, Japan) | Molecular Generation by Fast Assembly of (Deep)SMILES Fragments Slides Video |
| 14:20-14:40 | Johanna GIOVANNINI (University of Caen, France) | Towards DAG-based interactive pharmacophore exploration : application to the BCR-ABL ligand set Slides Video |
| 14:40-15:00 | Nathalie LAGARDE (Replacing Matthieu MONTES) (HESAM University, Paris, France) | VTX : High-performance molecular structure and dynamics visualization software Video |
| 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
| 09:00-09:40 | Johannes KIRCHMAIR (University of Vienna, Austria) | Cheminformatics in Natural Product-based Drug Discovery Slides Video |
| 09:40-10:00 | Yuliana ZABOLOTNA (University of Strasbourg, France) | ChemSpace Atlas : Multiscale Chemography of Ultra-Large Libraries For Drug Discovery Video |
| 10:00-10:20 | Črtomir PODLIPNIK (University of Ljubljana, Slovenia) | COVID.SI – A Crowdsourced Drug Discovery Project Slides Video |
| 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 Video |
| 11:00-11:20 | Moritz WALTER (University of Sheffield, United Kingdom) | Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features Slides Video |
| 11:20-12:00 | Ola ENGKVIST (ASTRAZENECA, Gothenburg, Sweden) | AI for drug design an industrial perspective Slides Video |
| 12:00-14:00 | Lunch | |
| 15:00-19:00 | Cultural Program |
|
| 19:00 | Conference Dinner | |
Friday 1 July
| 09:00-09:40 | José L. MEDINA-FRANCO (National Autonomous University, Mexico) | Advancing epigenetic drug discovery with epi-informatics Slides Video |
| 09:40-10:20 | Artem CHERKASOV (University of British Columbia, Canada) | Deep Docking – the AI-enabled platform for advanced virtual screening Video |
| 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 Slides Video |
| 11:20-12:00 | Nikolaus STIEFL (Novartis, Switzerland) | Augmenting Drug Hunters with Generative Chemistry Models Slides Video |
| 12:00 | Closure | |