This course will present drug development “Hit to lead selection and validation” as a process involving target selection, lead discovery and optimization using computer based method. Along the way the student will learn about molecular recognition and computer aided drug design as applied to the development of new drugs.
Course contents and teaching
Principal aims
To introduce students to molecular modelling techniques as applied to biological systems with particular emphasis on the methods used and their underlying theory. The student should gain a basic understanding of the available computational methods and their theoretical foundations; what time scales and length scales are accessible; what properties can be computed and to what level of accuracy; and what methods are most appropriate for different molecular systems and properties.
Relevant in silico tools along with success stories, possibilities and difficulties.will be also briefly presented.
Subject knowledge and understanding
Have an understanding of the theoretical background and application of computer modelling in medicinal chemistry; Understand the origins of intermolecular interactions, how to model them, and how to relate them to experimental data; Appreciate the advantages and disadvantages (critical ability) of different modelling methodologies .
Principal Learning Outcomes
Course code: 86277 or 76266
Course name: Drug Design and Development (CHIM 08).
Magistral (Master) degree: Biomolecular Chemistry.
Department: Chemical Sciences.
Credit available (CFU) : 6
Synopsis: This course will present drug development “Hit to lead selection and validation” as a process involving target selection, lead discovery and optimization using computer based method. Along the way the student will learn about molecular recognition and computer aided drug design as applied to the development of new drugs.
Course contents and teaching
Principal aims
To introduce students to molecular modelling techniques as applied to biological systems with particular emphasis on the methods used and their underlying theory. The student should gain a basic understanding of the available computational methods and their theoretical foundations; what time scales and length scales are accessible; what properties can be computed and to what level of accuracy; and what methods are most appropriate for different molecular systems and properties.
Relevant in silico tools along with success stories, possibilities and difficulties.will be also briefly presented.
Subject knowledge and understanding
Have an understanding of the theoretical background and application of computer modelling in medicinal chemistry; Understand the origins of intermolecular interactions, how to model them, and how to relate them to experimental data; Appreciate the advantages and disadvantages (critical ability) of different modelling methodologies .
Principal Learning Outcomes
Timetabled Teaching Activities
Lectures for the course: 42 hours integrated by small problems solving in a computational lab, seminars and workshops if organized.
Departmental Link:
Office hours: Monday-Friday 9-13 on apponintment by email.
Language of instruction : italian /english on request.
Assessment methods
Oral examination .
The final examination will evaluate the knowledge of molecular modeling methods for the drug design.
Specific Contents
Due to the cutting edge nature of this course and the rapid advances made in the field , a single primary text which adequately covers the content of this course has not been identified. Therefore each lecturer will provide the student with additional resources to supplement their lecture material. These resources will take the form of text books, journal articles (if available links to the electronic form of these resources will be provided) or web based resources.
Notes from the class; Chemometry booklet; Useful readings suggested from the Teacher.