Scipion-Chem: An Open Platform for Virtual Drug Screening

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...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2023-12, Vol.63 (24), p.7873-7885
Main Authors: Del Hoyo, Daniel, Salinas, Martin, Lomas, Alba, Ulzurrun, Eugenia, Campillo, Nuria E., Sorzano, Carlos Oscar
Format: Article
Language:English
Subjects:
Bioinformatics
Drug Discovery
Drug Evaluation, Preclinical
Graphical user interface
Interoperability
Ligands
Macromolecules
Screening
Software
Workflow
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Summary: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 analyze typical VDS tasks. In addition, we have developed several consensus protocols that combine results from the different integrated programs to generate more robust predictions. Backstage, Scipion also facilitates the interoperability of those different software packages while tracking all of the intermediate files, parameters, and user decisions. In summary, in this article, we present Scipion-chem. This accessible, interoperable, and traceable platform provides the user with all of the tools to carry out a successful VDS workflow. Scipion-chem is openly available at https://github.com/scipion-chem.
ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.3c01085