Drug Discovery and Development: Computational Approaches

Abstract

Recently, computational approaches have been considerably appreciated in drug discovery and development. Their applications span almost all stages in the discovery and development pipeline, from target identification to lead discovery, from lead optimization to preclinical or clinical trials. In conjunction with medicinal chemistry, molecular and cell biology, and biophysical methods as well, computational approaches will continuously play important roles in drug discovery. Several new technologies and strategies of computational drug discovery associated with target identification, new chemical entity discovery, and lead optimization will be the focus of this review.

Virtual Screening of Drug-Like Compounds as Potential Inhibitors of the Dengue Virus NS5 Protein

“…Target identification and validation is the first key stage in the drug-discovery pipeline ( Li et al, 2008 ). In the present study, the DENV NS5 protein was selected as a target.…”

Diverse models for the prediction of CDK4 inhibitory activity of substituted 4-aminomethylene isoquinoline-1, 3-diones

“…26 The technological contributions like high-throughput synthesis and screening have enhanced the impact of computational chemistry on the drug discovery process by efficiently managing costly resources and dramatically shortening the drug discovery cycle time. 27 A contemporary trend over the years has been the expansion of the QSAR concept to encompass a variety of pharmaceuticals. The major goal of QSAR research is to assign to the structure a number or a set of numbers which must correlate well with the biological activity value measured experimentally.…”