COMPUTER-AIDED DRUG DESIGN (CADD) & MOLECULAR MODELLING IMPORTANCE IN PHARMACEUTICAL SCIENCES
Dinesh Prakashrao Kawade, Manish Kinkar, Nayan Gore, Mukul Gadodiya, Mahima Dubey · Journal of Emerging Technologies and Innovative Research · 2021
Computer-aided drug design (CADD) depends on the extent of structure and other information available regarding the target (enzyme/receptor/protein) and the ligands. The theoretical basis of CADD involves molecular mechanics, quantum mechanics, molecular dynamics, structure-based drug design (SBDD), ligand-based drug design (LBDD), homology modeling, ligplot analysis, molecular docking, de novo drug design, pharmacophore modeling and mapping, virtual screening (VS), quantitative structure-activity relationships (QSARs), In silico ADMET (absorption, distribution, metabolism, excretion and toxicity) prediction etc. CADD centre was created to foster collaborative research between biologist, biophysicists, structural biologists and computational scientists. The major goal of the CADD centre is to initiate these collaborations leading to the establishment of research projects to discover novel chemical entities with the potential to be developed into novel therapeutic agents.