DUckCov: a Dynamic Undocking-Based Virtual Screening Protocol for Covalent Binders.

ABSTRACT: Thanks to recent guidelines, the design of safe and effective covalent drugs has gained significant interest. Other than targeting non-conserved nucleophilic residues, optimizing the noncovalent binding framework is important to improve potency and selectivity of covalent binders toward the desired target. Significant efforts have been made in extending the computational toolkits to include a covalent mechanism of protein targeting, like in the development of covalent docking methods for binding mode prediction. To highlight the value of the noncovalent complex in the covalent binding process, here we describe a new protocol using tethered and constrained docking in combination with Dynamic Undocking (DUck) as a tool to privilege strong protein binders for the identification of novel coval

SUBMITTER: Rachman M 

PROVIDER: S-EPMC6593427 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature