45090 - Chemoinformatics

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. Artificial inttelligence applications and quantum computing.

Readings/Bibliography

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

2) J. Gasteiger and T. Engel (eds.),"Chemoinformatics: Basic Concepts and Methods" ed. Wiley-VCH

3) Intelligenza artificiale. Un approccio moderno. Volume 1 e 2 • 4/Ed. Russell e Norvig, Pearson Edizione

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

Teaching methods

Lectures and laboratory.

“As concerns the teaching methods of this course unit, all students must attend Module 1, 2 [https://www.unibo.it/en/services-and-opportunities/health-and-assistance/health-and-safety/online-course-on-health-and-safety-in-study-and-internship-areas] on Health and Safety online”.

Assessment methods

Oral examination (about 30 minutes).

Teaching tools

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

Students who need compensatory tools for reasons related to disabilities or specific learning disorders (SLD) can directly contact the Service for Students with Disabilities (disabilita@unibo.it) and the Service for Students with learning disabilities (dsa@unibo.it) to agree on the adoption of the most appropriate measures.

Office hours

See the website of Luca Evangelisti