Short Courses

Short Courses in Chemoinformatics : 3D structure and Virtual Screening

Chemoinformatics introductory courses

Informations

Course catalog, page 25.

Dates : 18 et 19 Mai 2017.

Code : 1180 Référence : SGI17-0302

Informations and registration :

Sandra GRISINELLI

Tél. : 03 68 85 49 98 (Except on Wednesday)

Fax : 03 68 85 49 29

s.grisinelli unistra.fr

Registration fees :

825 euros These fees include teaching and lunch.

For whom ?

Chemists (Bachelor’s degree or better), technicians having experience in database management, modelisation software, willing to broaden their skills.


Purpose

Chemoinformatics widely uses models to predict the biological activity of a molecule, based on its non-covalent interactions with its specific proteic target. However, these models are simplified in order to deal with a large number of hypothesis. This is reflected in the use of the pharmacophore and score concepts in docking softwares. These approaches are of high interest in pharmaceutical industry, in order to search for Hits with Virtual screening, or to optimize a Lead.


Requirements

Basic informatics skills.


Program

Proteins 3D structure : Reading of complexes between a bioactive molecule and its target protein, or - how to rationalize the link between molecular similarity and activity similarity ; Searches in structural databases (ProteinDataBank, Cambridge Structure Databank) ; Molecular flexibility and conformational sampling.

Pharmacophore : Identification, in a series of active molecules, of key molecular factors for binding with the target protein.

Docking : Prediction of an active molecule geometry in the active site of its target protein.

Virtual screening of a chemical database using pharmacophore and docking approaches : Importance of score and chemoinformatics data processing. Review and discussion, opening on other methods (shape comparison, proteins sites comparison, druggability prediction).


Teaching methods

The courses will take place in the Faculté de Chimie, in a computer classroom dedicated to these courses, equipped with 21 PC LINUX, a printer and a video projector.
Lectures will be delivered in English or in French depending on the audience.

Softwares used in the lectures : commercial software (Benchware3DExplorer, MOE, ROCS, FlexX, Gold, LigandScout. This list is non-contractual, subject to modifications).


Nature of the course and training approval

This training is an adaptation action and skills development course. A participation certificate will be delivered. At the end of the training, a test will measure the trainees’ satisfaction and achievement of objectives (knowledge, skills, accession, trust) according to levels 1 and 2 of the Kirkpatrick training efficacy assessment template.


Speakers

  • Esther Kellenberger, Professor at Strasbourg University.
  • Gilles Marcou, Senior Lecturer at Strasbourg University.
  • Dragos Horvath, Research Supervisor at the CNRS.

Scientific Leader

M. Gilles MARCOU, Senior Lecturer, Faculté de Chimie.

Email : g.marcou unistra.fr