IN SILICO MODELLING AND DRUG DESIGN – A REVIEW

Abstract

Bioinformatics and Computational biology is an interdisciplinary field that applies the techniques of computer science, applied mathematics and statistics to address biological problems. Research in computational biology often overlaps with systems biology. Major research efforts in the field include sequence alignment, gene finding, genome assembly, protein structure alignment, protein structure prediction, prediction of gene expression and protein-protein interactions, and the in silico drug modelling. Drug discovery is an intense, lengthy and interdisciplinary endeavour. It is mostly portrayed as a linear, consecutive process that starts with target and lead discovery, followed by lead optimization and pre-clinical in vivo and in vitro studies to determine if such compounds satisfy a numbers of pre-set criteria for initiating clinical developments. In silico methods help in identifying drug targets via bioinformatics tools. They can be used to analyze the target structures for possible binding sites, generate candidate molecules, check for their drug likeness, dock these molecules with the target, rank them according to their binding affinities and further optimize the molecules to improve binding characteristics.