OVERVIEW

The Drug Design module aims to examine and discuss the main computational strategies and techniques that allow the discovery and design of a drug, its optimization, its repositioning on an alternative target, the in silico study of its mechanism of action at molecular level. In this context, the structural characteristics of the molecular target and the structural characteristics of the ligand will be examined and discussed. Specific contents: Ligand-based drug design, ligand design, force fields, conformational analysis, energy minimization, Ramachandran maps, pharmacophore maps, molecular descriptors, principles of QSAR and 3D-QSAR. Structure-based drug design, docking and molecular dynamics techniques, basis of homology modelling. Basis of Virtual screening and drug repositioning. Databases of interest in drug design. Drug design workflow.

AIMS AND CONTENT

LEARNING OUTCOMES

The aim of the module is to provide the student with the basic theoretical tools needed to understand and perform the processes of drug discovery and drug design, that is, the design or identification of a potential drug. At the end of the course, the person has acquired the basic skills on the main drug design strategies and techniques and knows how to identify the correct areas of application for each of them.

AIMS AND LEARNING OUTCOMES

The aim of the module is to provide the student with the basic theoretical tools needed to understand and perform the processes of drug discovery and drug design, that is, the design or identification of a potential drug. At the end of the course, the person has acquired the basic skills on the main drug design strategies and techniques and knows how to identify the correct areas of application for each of them.

PREREQUISITES

Knowledge of basic notions of pharmaceutical chemistry, biochemistry, organic chemistry and pharmacology.

TEACHING METHODS

The course is organized in frontal lessons. The topics will be illustrated by the teacher through Powerpoint presentations that are shared on the module TEAM.

Any Student with documented Specific Learning Disorders (SLD), or with any special needs, shall reach out to the Lecturer(s) and to the dedicated SLD Representative in the Department ( Prof. Luca Raiteri, Luca.Raiteri@unige.it ) before class begins, in order to liaise and arrange the specific learning methods and ensure proper achievement of the learning aims and outcomes. VERY IMPORTANT: any request for compensatory tools and adaptations in the exam MUST be done within 10 working days before the date of the exam according to the instructions that can be found at https://unige.it/disabilita-dsa/comunicazioni

SYLLABUS/CONTENT

Ligand-based drug design, ligand 3D representation, force fields, conformational analysis, energy minimization, Ramachandran plots, pharmacophoric maps, molecular descriptors, basis of QSAR e 3D-QSAR. Structure-based drug design, docking and molecular dyamics, baisis of homology modelling. Virtual screening, drug repositioning. Databases in drug discovery, drug design project workflows.

RECOMMENDED READING/BIBLIOGRAPHY

Course slides will be available, plus literature papers. Some books will be suggested.

TEACHERS AND EXAM BOARD

LESSONS

LESSONS START

The timetable for this course can be found at: EasyAcademy Portal, second semester

Class schedule

DRUG DESIGN (MODULE)

EXAMS

EXAM DESCRIPTION

The exam will consist of an oral test concerning some topics covered in classroom. The exam will be held at the same time as the other module. The grade will be the average of the grades obtained in the two modules.

ASSESSMENT METHODS

During the exam, the student will have to demonstrate the knowledge acquired during the lessons, also with connections to related disciplines.

FURTHER INFORMATION

Contact the teacher for further information not included in the teaching sheet