Abstract
Modern drug discovery program employs CADD for managing or creating theoretical models, which would be utilized by large databases for discovery and virtual screening of newer therapeutic agents. It is involved in the development and management of several algorithms to explore different prospects in the discovery of novel drug candidates like selection of ligands, prediction of protein structure and function, residues of the active site, and study of protein–ligand interactions. The concept of fragment-based, receptor-based, and nucleic acid-based design of biologics and protein drug design has been explained. Besides, this chapter also presents the role of chemoinformatics and bioinformatics, omics in drug discovery process, various databases used, and advances in drug designing approaches.
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