IN SILICO DRUG DISCOVERY AND DESIGN

Alberto Massarotti (12 h – 2 ECTS)

During his PhD in Medicinal Chemistry, in 2007 he spent six months in the laboratory of Prof. Roberto Pellicciari (Dipartimento di Chimica e Tecnologia del Farmaco, Perugia, Italy), working on 3D QSAR of bile acids as agonist of farnesoid X receptor. He then spent one year in the laboratory of Dr. Andrea Brancale (Cardiff University), where he was involved in the development of new methodologies in de novo drug design. He received his doctoral degree in 2009. After a post-doc period, he became Assistant Professor of Medicinal Chemistry at the Department of Pharmaceutical Sciences (UPO). His research interests include computer-aided drug design, especially in the fields of cystic fibrosis and tubulin inhibitors.

Academic lecturers: 12

Guest lecturers: 0

Laboratory: 0

Title	In silico drug discovery and design (2 ECTS)
Program	Intro to Python and Jupyter Intro to chemoinformatics Public database Handling structural information Molecular visualization. Molecular filtering: ADME criteria and unwanted substructures. Virtual screening
Textbooks	An Introduction to Medicinal Chemistry by Graham Patrick (OUP Oxford, 2017) The slides of the lectures and additional material will be available to students.
Objectives	The course aims to provide the rudimental of molecular modelling and elaborate around the central concept of computer-aided drug design. Selected techniques used in molecular design will be reviewed and examples will be presented.
Prerequisites	Basic knowledge of medicinal chemistry and biochemistry.
Teaching methods	Lectures and exercises.
Expected Results	Students should be able to use freely available software and data for cheminformatics and structural bioinformatics, research for computer-aided drug design (CADD).
Exam modality	The exam mark will be composed of two parts and the overall grade will be the sum of the two parts. – A written exam: a set of 15 questions (multiple choice) related to the different topics covered in the lectures. Each correct answer gives 1 point. All other possibilities is 0 point, i.e. there will be no negative grades. Total grade for this part is maximum of 15 points. – Written essay on a dermatological FDA approved small molecule. The essay is individual and the drug is assigned by the lecturers. Each student has to describe briefly (no more than 500 words) a workflow that would allow you to rank other 5 by similarity to the reference compound. The essay must be delivered on the day of the exam. Total grade for this part is a maximum of 15 points.

TITLE

In silico drug discovery and design (2 ECTS)

PROGRAM

Intro to Python and Jupyter
Intro to chemoinformatics
Public database
Handling structural information
Molecular visualization.
Molecular filtering: ADME criteria and unwanted substructures.
Virtual screening

TEXTBOOKS

An Introduction to Medicinal Chemistry

by Graham Patrick (OUP Oxford, 2017)

The slides of the lectures and additional material will be available to students.

OBJECTIVES

The course aims to provide the rudimental of molecular modelling and elaborate around the central concept of computer-aided drug design. Selected techniques used in molecular design will be reviewed and examples will be presented.

PREREQUISITES

Basic knowledge of medicinal chemistry and biochemistry.

TEACHING METHODS

Lectures and exercises.

EXPECTED RESULTS

Students should be able to use freely available software and data for cheminformatics and structural bioinformatics, research for computer-aided drug design (CADD).

EXAM MODALITY

The exam mark will be composed of two parts and the overall grade will be the sum of the two parts.

– A written exam: a set of 15 questions (multiple choice) related to the different topics covered in the lectures. Each correct answer gives 1 point. All other possibilities is 0 point, i.e. there will be no negative grades. Total grade for this part is maximum of 15 points.

– Written essay on a dermatological FDA approved small molecule. The essay is individual and the drug is assigned by the lecturers. Each student has to describe briefly (no more than 500 words) a workflow that would allow you to rank other 5 by similarity to the reference compound. The essay must be delivered on the day of the exam. Total grade for this part is a maximum of 15 points.

Last modified: September 17, 2020