- Docente: Assimo Maris
- Credits: 4
- SSD: CHIM/02
- Language: Italian
- 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
Office hours
See the website of Assimo Maris