Role of in silico Drug Design in Pharmaceutical Sciences
Rainul Islam, Sumit Maji, Souparna Kabiraj, Umme Habib, Rohan Pal, Somenath Bhattacharya, Soumallya Chakraborty, Dr. Arin Bhattacharjee · International Journal for Research in Applied Science and Engineering Technology · 2022
Abstract: In silico drug design is the study to identify, develop, analyze, optimize drugs or biologically cum pharmaceutically active compounds by using computerized software programs as well web servers. In silico drug design is commonly known as computer aided drug design or CADD in short. This technique shows a vital role in preclinical drug design and development. CADD can improve the speed of drug design. It reduces time as well as total cost of the experiments. Potent cum suitable molecules are prepared after performing in silico drug design including CADD. Various applications like confirmation generation, homology modeling, multiple sequence alignment, molecular docking study, generation of Pharmacophores, virtual screening, de novo drug design, QSAR (Quantitative structure activity relationships) study, molecular modeling, in silico ADMET (Absorption, distribution, metabolism, excretion and toxicity) prediction of CADD has been implemented to design newer molecules. The current study focuses on different strategies cum approaches through computer aided drug designing applied to find potent, efficient and safe molecules in the field of drug discovery. Keywords: CADD, drug design, molecular docking, Pharmacophores, virtual screening, de novo drug design, QSAR, molecular modeling.