This course focuses on strategies to better and fastly identify new potential drug candidates and develpo them into effective medicines. Strategies for identifying drug discovery targets, discovering small molecule hits and develpoing structure-activity relationships to advance hits through lead optimization 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
Frontal Lessons
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.