45090 - Chemoinformatics

Course Unit Page


This teaching activity contributes to the achievement of the Sustainable Development Goals of the UN 2030 Agenda.

Quality education

Academic Year 2019/2020

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.


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

6) S. Pascarella, “Bioinformatica” ed. Zanichelli

Teaching methods

Lectures and laboratory.

Assessment methods

Oral examination (about 30 minutes).

Teaching tools

1) Blackboard (lectures and exercises) and video-projector. Lecture notes.
2) computational lab praticals

Office hours

See the website of Luca Evangelisti