Unmasking of crucial structural fragments for coronavirus protease inhibitors and its implications in COVID-19 drug discovery.

ABSTRACT: Fragment based drug discovery (FBDD) by the aid of different modelling techniques have been emerged as a key drug discovery tool in the area of pharmaceutical science and technology. The merits of employing these methods, in place of other conventional molecular modelling techniques, endorsed clear detection of the possible structural fragments present in diverse set of investigated compounds and can create alternate possibilities of lead optimization in drug discovery. In this work, two fragment identification tools namely SARpy and Laplacian-corrected Bayesian analysis were used for previous SARS-CoV PLpro and 3CLpro inhibitors. A robust and predictive SARpy based fragments identification was performed which have been validated further by Laplacian-corrected Bayesian model. These compreh

SUBMITTER: Ghosh K 

PROVIDER: S-EPMC7997030 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature