Program

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
Chemoinformatics Strasbourg Summer School
(Université de Strasbourg, 25 - 29 juin 2018)

Monday 25 June

13:30-16:30 Registration  
9:00-16:15 Preconference session “Introduction into Chemoinformatics” (for registered persons only)  
14:00-16:00 Workshop Shrödinger  
14:00-16:00 Workshop Inte:Ligand  
16:30-17:00 Opening  
17:00-18:00 Jean-Pierre SAUVAGE From Interlocking and Knotted Rings to Molecular Machines abstract
18:00-19:45 Welcome Party  

Tuesday 26 June

9:00-9:40 Jürgen BAJORATH Emerging Big Data : Chemoinformatics-Driven View of Kinase Drug Discovery abstract slides
9:40-10:20 Hongming CHEN Cheminformatics in Drug Discovery, an Industrial Perspective abstract slides
10:20-10:40 coffee break
10:40-11:20 Xavier MORELLI Integrated Strategy for Lead Optimization based on fragment growing : The DOTS (Diversity Oriented Target-focused Synthesis) approach abstract slides
11:20-12:00 Igor TETKO The best practices of multilearning for (Big) data analysis abstract slides
12:00-14:00 Lunch
14:00-14:20 Sharon D. BRYANT Elegant Methods for Drug Discovery Research Using Advanced 3D-Chemical Feature Based Pharmacopohores & LigandScout abstract slides
14:20-14:40 David RINALDO Conformational Sampling and Binding Affinity Prediction of Macrocycles abstract slides
14:40-15:00 Manabu SUGIMOTO Electronic-Structure Informatics Combined with Linguistic Descriptions abstract slides
15:00-17:00 Tutorial 1 – Gilles MARCOU Data visualization, analysis and modeling using Generated Topographic Mapping
17:00-19:00 Poster session Beer & Bretzel

Wednesday 27 June

9:00-9:40 Alex TROPSHA Applications of machine learning and artificial intelligence to designing chemicals and materials with the desired properties abstract slides
9:40-10:20 Matthias RAREY Computational Methods for Cheminformatics and Structure-Based Design abstract slides
10:20-10:40 coffee break
10:40-11:20 Christoph SOTRIFFER Covalent ligands : Challenges and approaches for docking and design abstract slides
11:20-12:00 Kimito FUNATSU De novo structure generation using inverse QSAR approach abstract slides
12:00-14:00 Lunch
14:00-14:20 Thierry HANSER Applicability domain and confidence in predictions : Towards a more formal framework abstract slides
14:20-14:40 Timur MADZHIDOV State-of-the-Art in Chemical Reaction Characteristics Prediction Using Condensed Graph of Reaction abstract slides
14:40-15:00 Pavel POLISHCHUK HTS-likeness : physicochemical parameters to create libraries abstract slides
15:00-17:00 Tutorial 2 – Esther KELLENBERGER Consensus binding motif applied to fragment docking
17:00-19:00   Beer & Knack

Thursday 28 June

9:00-9:40 Gisbert SCHNEIDER Artificially-intelligent drug design abstract slides
9:40-10:20 Artem CHERKASOV Cheminformatics driven development of novel therapies for drug resistant prostate cancer abstract slides
10:20-10:40 coffee break
10:40-11:00 J.B. BROWN Why adaptively-built simple models using small datasets can be sufficient for chemical modeling abstract slides
11:00-11:20 Alessandro SANGION A Tiered Approach for Screening Chemicals for Biomagnification Potential in Humans abstract slides
11:20-11:40 Nathalie LAGARDE Online structure-based screening of purchasable approved drugs and natural compounds : retrospective examples of drug repositioning on cancer targets abstract slides
11:40-12:00 Colin BOURNEZ Frags2Drugs : Discovery of new kinase inhibitors from 3D fragment network abstract slides
12:00-14:00 Lunch
15:00-19:00 Cultural Program
19:00 Conference Dinner

Friday 29 June

9:00-9:40 Hanoch SENDEROWITZ Molecular Dynamics Simulations : Theory and Applications in Drug Design abstract slides
9:40-10:20 Peter ERTL Machine learning applied to natural products - Lessons from Nature inspiring the design of new drugs abstract slides
10:20-10:40 coffee break
10:40-11:20 Igor BASKIN Deep learning : What makes neural networks great again ? abstract slides
11:20-12:00 Thierry LANGER Adventures in Computer-Assisted Molecular Design abstract slides
12:00 Closure