Computational Intelligence Tools to Study Molecular Interactions for Drug Design

Abstract

Traditional drug designing and discovery is a long and slow process that takes nearly 15 years to release a new drug into the market. Computational Aided Drug Designing process is a promising approach that stimulates the traditional drug developing process by using different computational intelligence tools, those speeding up the drug designing and discovery process. Molecular interactions studies play a crucial role in CADD shows the affinity and bonding of drug and target are significant in drug designing. The drug and target interactions predicted by computational intelligence tools called Molecular Docking softwares. Docking tools find the best orientation and conformation of a ligand on the target molecule with a lower binding free energy to form a stable complex. Those tools also predict the interaction between protein-protein, protein-DNA, and drug-DNA respectively. Virtual screening is a docking process that screen and identifies the drug-like compounds from a large compound database like ZINC and PubChem by giving score through a scoring function build in them. This paper provides a comprehensive overview of molecular interaction tools their significance in drug development. Computational Aided Drug Designing is a broad, growing approach to fasten and minimizing the traditional drug designing process.