Novel drug design and bioinformatics: an introduction

Abstract In the current era of high-throughput technology, where enormous amounts of biological data are generated day by day via various sequencing projects, thereby the staggering volume of biological targets deciphered. The discovery of new chemical entities and bioisosteres of relatively low molecular weight has been gaining high momentum in the pharmacopoeia, and traditional combinatorial design wherein chemical structure is used as an initial template for enhancing efficacy pharmacokinetic selectivity properties. Once the compound is identified, it undergoes ADMET filtration to ensure whether it has toxic and mutagenic properties or not. If the compound has no toxicity and mutagenicity is either considered a potential lead molecule. Understanding the mechanism of lead molecules with various biological targets is imperative to advance related functions for drug discovery and development. Notwithstanding, a tedious and costly process, taking around 10–15 years and costing around $4 billion, cascaded approached of Bioinformatics and Computational biology viz., structure-based drug design (SBDD) and cognate ligand-based drug design (LBDD) respectively rely on the availability of 3D structure of target biomacromolecules and vice versa has made this process easy and approachable. SBDD encompasses homology modelling, ligand docking, fragment-based drug design and molecular dynamics, while LBDD deals with pharmacophore mapping, QSAR, and similarity search. All the computational methods discussed herein, whether for target identification or novel ligand discovery, continuously evolve and facilitate cost-effective and reliable outcomes in an era of overwhelming data.