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 |
slides |
| 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 |