Standardization of virtual-screening and post-processing protocols relevant to in-silico drug discovery.

ABSTRACT: Structure-based drug discovery has emerged as a powerful tool in computational drug discovery and has gained rapid acceleration due to the development of better algorithms for high-end computation in an affordable time. Molecular docking and virtual screening methods are routinely used for the purpose but computing the ligand binding energies with inbuilt scoring functions accurately is still a limitation. Although, MMPBSA and MMGBSA are routinely employed tools for achieving accurate binding free energies, they are applied on well-equilibrated explicitly solvated systems and are computationally expensive and time-consuming. This study compares different post-processing protocols performed on an in-silico screened benchmarked P. falciparum Dihydrofolate reductase (PfDHFR) dataset wi

SUBMITTER: Gupta S 

PROVIDER: S-EPMC6269327 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature