Short Courses in Chemoinformatics

Short Courses in Chemoinformatics

from 13th May 2013 to 19th May 2013

Université de Strasbourg, Faculté de Chimie, Strasbourg, FRANCE

Reference : CBT09-0684A

Duration

5 days, 13-19 May 2013

For whom ?

Chemists (Bachelor’s degree or better), technicians having experience in database management, modelisation software, willing to broaden their skills. Chemoinformatics is a new scientific area appeared a few years ago. It relates to (i) storage, management and search of chemical data (databases), (ii) the development of predictive models connecting the chemical structure of molecules with their physicochemical and biological properties, and, (iii) design in silico of new compounds having desired properties. The chemoinformatics approaches are very much used in phamaceutical companies to carry out a virtual screening, to optimize a lead, for predictions of ADME/Tox properties.

Requirements

Basic informatics skills.

Language

Lectures will be delivered in English or in French depending on the audience.

Location

Université de Strasbourg

Faculté de Chimie

1, rue Blaise Pascal

67070 STRASBOURG

The courses will take place in the computer class, equipped 21 PC double-boot Windows/LINUX, 4 work stations SGI, a printer and a video projector.

Program

  • Computer representation of chemical structures and electronic exchange formats
  • Database management systems in chemistry.
  • Descriptors, pharmacophores, chemical space
  • Similarity, diversity, clustering : design and analyzes of chemical libraries.
  • SAR classification models (Decision trees, SVM, Networks of Neurons) and QSAR regression models (MLR, PLS).
  • Validation and applicability domains of QSAR models.
  • Docking. Virtual screening, hit selection. Lead optimization.

Softwares used in the lectures

ChemAxon, ISIDA, WEKA, MOE, LigandScout, FlexX.

Registration fees

1.810 €

These fees include teaching and lunch

Informations and registration

DEPULP

Sandra GRISINELLI

Tel. 03 68 85 49 98

Except on Wednesday

Fax : 03 68 85 49 29

Director

Alexandre Varnek, Professor at Strasbourg University.

e-mail : varnek@unistra.fr