Chapter 4 - Lead identification and optimization

Abstract

Lead compound is a chemical compound or natural product that has biological activity against a drug target. Lead identification and optimization is a crucial step in the drug discovery program. Chemical compounds or natural products could be the best source or starting point to obtain potential lead/s with improved biological activity, selectivity, etc. Aim of lead optimization is to maximize bonded and non-bonded interactions with the active site of selected drug targets to increase selectivity, improve activity and reduce side effects. Structural bioinformatics plays a vital role in lead identification and optimization.