45090 - Chemoinformatics

Academic Year 2017/2018

  • Teaching Mode: Traditional lectures
  • Campus: Bologna
  • Corso: Second cycle degree programme (LM) in Chemistry (cod. 8856)

Learning outcomes

After completing this course the student:
- knows how to represent 2D and 3D molecular structures
- uses of screening methods - know the concept of pharmacophore and how to use it in drug-design
- is able apply the QSAR and QPAR methods to simple problems, and to the design of new molecules with desired physicochemical properties.

Course contents

2D molecular structures: the search for structure and substructure, and screening methods.
3D molecular structures: conformational analysis and research, concept of pharmacophore and its use in drug design.
Molecular descriptors and methods for similarity searching.
QSAR (Quantitative Structure Activity Relationship) methods and use the model for the drug-design.

Readings/Bibliography

1) A.R. Leach, V.J. Gillet, "An introduction to chemoinformatics" ed. Springer

2) A.R. Leach, "Molecular modelling: principles and application" ed. Prentice Hall

3) J. Gasteiger and T. Engel (eds.),"An introduction to chemoinformatics (Structural databases and descriptors)" ed. Wiley-VCH

4) J. Gasteiger (ed.), "Handbook of chemoinformatics: from data to knowledge" ed. Wiley-VCH

5) Roberto Todeschini, "Introduzione alla chemiometria" ed. Edises

Teaching methods

Lectures and laboratory.

Assessment methods

Oral examination.

Teaching tools

See the website of Luca Evangelisti

Office hours

See the website of Luca Evangelisti