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Abstract

ABSTRACT:The process of drug development and drug discovery is very challenging, expensive and time consuming. It has been accelerated due to development of computational tools and methods. Over the last few years, computer aided drug design (CADD) also known as in silico screening has become a powerful technique because of its utility in various phases of drug discovery and development through various advanced features. In silico screening also paves path for the synthesis and screening of selected compounds for better therapeutics. This review focuses on computational chemistry and computer aided drug discovery which are aimed to cover a wide range of computational approaches including new methodologies as well as practical aspects in this area. This review provides an insight about the developmental chain, approaches and applications of CADD; various data sources; computational methods for the discovery of new molecular entities; clinically approved drugs developed through CADD; and also summarizes the crucial steps of in silico drug designing like homology modelling, docking, multi-target searching and design, pharmacophore development, conformation generation and quantitative structure activity relationship (QSAR).

Peer Review #3 of "Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay (v0.1)"

“…A quick and efficient way to find a new drug candidate is through computer-aided drug design (CADD) which is a powerful tool used to find new compound by reducing risk, time, and cost of research in the drug discovery process (Baig et al 2016;Bisht & Singh 2018;Ferreira et al 2015;Hoque et al 2017). Moreover, in February 2020, the first high-resolution crystal structure of the main protease of SARS-CoV-2 was published (PDB code: 6lu7) (Liu et al 2020b).…”