Computer Aided Drug Design

Computer experiments play an increasingly significant role in science today. The advent of high-performance computing has enabled virtual experimentation in silico as a tool which allows for interpolation between laboratory experiments and theory. Computer Aided Drug Design is a scientific discipline at the intersection of Chemistry and Pharmacy involved with the designing and developing of drugs. Computer Aided Drug Design involves the identification, synthesis and development of new chemical entities suitable for therapeutic use.

The present book entitled, ‘Computer Aided Drug Design’ has been designed and written for the students of B. Pharmacy, 8th Semester, as per latest scheme and syllabus prescribed by Pharmacy Council of India, New Delhi. In this book, we have tried to provide a coherent and rational account of the principles underlying every aspect of Computer Aided Drug Design. The subject matter will be of interest to the students and teachers of B. Pharm. and M. Pharm. courses.

Unit I

1. Introduction to Drug Discovery and Development

2. Lead Discovery

3. Analog Based Drug Design

Unit II

4. Quantitative Structure-Activity Relationship (QSAR)

Unit III

5. Virtual Screening Techniques

6. Molecular Docking

Unit IV

7. Informatics And Methods In Drug Design

Unit V

8. Molecular Modeling