Scipion-Chem: An Open Platform for Virtual Drug Screening.

ABSTRACT: Virtual drug screening (VDS) tackles the problem of drug discovery by computationally reducing the number of potential pharmacological molecules that need to be tested experimentally to find a new drug. To do so, several approaches have been developed through the years, typically focusing on either the physicochemical characteristics of the receptor structure (structure-based virtual screening) or those of the potential ligands (ligand-based virtual screening). Scipion is a workflow engine well suited for structural studies of biological macromolecules. Here, we present Scipion-chem, a new branch oriented to VDS. A total of 11 plugins have already been integrated from the most common programs used in the field. They can be used through the Scipion graphical user interface to execute and an

SUBMITTER: Del Hoyo D 

PROVIDER: S-EPMC10751785 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature