SCV0898-2 - ALTERNATIVE METHODS IN SILICO

courses

ID:

SCV0898-2

Duration (hours):

60

CFU:

SSD:

CHIMICA DELL'AMBIENTE E DEI BENI CULTURALI

Year:

2025

Date/time interval

Secondo Semestre (01/03/2026 - 12/06/2026)

Course Objectives

This course provides the instruments to understand and analyse biomass chemical transformation processes, with particular emphasis on sustainability issues. Furthermore, the course provides students with useful tools for the creation of in silico (computer-generated) models as alternatives to animal testing, in the context of the sustainable use of chemicals and the design of substances with sustainable properties. Module B: the course provides the knowledge necessary for the development and application of in silico methodologies alternative to animal testing based on quantitative structure-activity relationships (QSAR). Expected learning outcomes: At the end of the course the student will be able to: • characterize the chemical information necessary to identify substances • calculate different types of theoretical molecular descriptors • identify the appropriate models based on the problem under investigation, understanding the pros and cons of the different approaches. • build and validate qualitative and quantitative predictive models • interpret QSAR predictions and report this information correctly in a regulatory context • explain the problems identified, the methods used and the results achieved, using an appropriate language

Course Prerequisites

Basic knowledge of the basic functions of the software EXCEL. Elements of Statistics.

Teaching Methods

Module B: The course is structured in 26 hours, of which 20 are normal lessons and 6 are in the computer laboratory in Varese. Attendance at the lab is mandatory for 75% of the hours. At the end of the laboratory, students will have to submit a report describing the activities carried out. This laboratory activity has the function of supporting with practical examples the theoretical part learned in the classroom, providing the student with the opportunity to put knowledge into practice using computer tools

Assessment Methods

All the topics discussed during the course and the laboratory are subject of examination, including supplementary material presented in the form of articles or seminars. Module B: The final evaluation consists of an oral exam on the topics covered in the course starting from the discussion of the report describing the experience in the laboratory. The examination is graded in thirtieths and is considered passed when the pass mark of 18/30 is reached.

Module B: Introduction to the use of in silico methodologies alternative to animal testing in the context of sustainability. Characterization of chemical structures, use of identifiers (CAS, SMILES) and databases for the characterization of the chemical structure. (4h) One-dimensional, two-dimensional and three-dimensional molecular descriptors, fragments and fingerprints. Examples of the most used types of molecular descriptors. Software for the calculation of molecular descriptors. Quantitative approaches for the exploration of structural data and the study of structural similarity. History of QSAR modeling. (4h) Introduction to modeling. Model validation, diagnostic techniques and selection of the best models. Combination of models. (4h) Use of models for predictive purposes, for virtual screening and identification of sustainable alternatives. Guidelines for the use of QSAR modeling in the regulatory context (OECD principles, QMRF, ECHA Guidelines). (4h) In silico platforms for the application of QSAR models (e.g. EPISUITE, QSARToolbox, OPERA, VEGA, TEST, QSAR-ME) and other methods. (4h) Laboratory (6h) Building and application of a QSAR model (4h) Use of in silico platforms for the profiling of properties and activities of chemical substances (2h)

Course Language

Italian

More information

Office Hours: Module B: Prof. Ester Papa is available by appointment arranged via email or telephone at the Department of Theoretical and Applied Sciences (Red Floor, Via Dunant, 3).