Quantitative Chemical Structure and activity relationship

A.Y. 2020/2021
Overall hours
BIO/10 CHIM/08
Learning objectives
The purpose of this course is that participants gain knowledge on and understand:
- the computational strategies for modelling targets, responsible for biological activity and toxicity, simulating both their interaction with xenobiotics or biotechnological products and their molecular recognition mechanisms at an atomistic level;
- methods to predict and validate the mechanism of action (MoA) of xenobiotics and biotechnological products, with particular attention to a better rational design of experiments on animal models, according to the 3Rs principle.
- the principal physicochemical properties of xenobiotics of relevance to health risk assessment;
- the accuracy of in silico approaches used in scientific studies and risk assessment reports.
Expected learning outcomes
At the end of the course, the student is expected to know:
- the application of the computational methods used in toxicological research;
to critically evaluate:
- the pros and cons of in silico prediction approaches used in risk assessment reports;
to gain:
- the bases for deeply understanding methods and results of a toxicological paper and/or data reports;
to obtain:
a multifaceted bioinformatics knowledgebase, useful for further student's personal study of this topic.
Course syllabus and organization

Unique edition

Lesson period
First semester
In Silico Methods in Toxicology
CHIM/08 - PHARMACEUTICAL CHEMISTRY - University credits: 5
Lectures: 40 hours
Structural bioinformatics
BIO/10 - BIOCHEMISTRY - University credits: 5
Individual laboratory activities: 16 hours
Lectures: 32 hours
Professor: Eberini Ivano