Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in Molecular Interaction Fields

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• dc.contributor.author Durán Alcaide, Ángelca
• dc.contributor.author Martínez, Guillermo C.ca
• dc.contributor.author Pastor Maeso, Manuelca
• dc.date.accessioned 2012-07-05T06:47:41Z
• dc.date.available 2012-07-05T06:47:41Z
• dc.date.issued 2008ca
• dc.description.abstract Descriptors based on Molecular Interaction Fields (MIF) are highly suitable for drug discovery, but their size (thousands of variables) often limits their application in practice. Here we describe a simple and fast computational method that extracts from a MIF a handful of highly informative points (hot spots) which summarize the most relevant information. The method was specifically developed for drug discovery, is fast, and does not require human supervision, being suitable for its application on very large series of compounds. The quality of the results has been tested by running the method on the ligand structure of a large number of ligand-receptor complexes and then comparing the position of the selected hot spots with actual atoms of the receptor. As an additional test, the hot spots obtained with the novel method were used to obtain GRIND-like molecular descriptors which were compared with the original GRIND. In both cases the results show that the novel method is highly suitable for describing ligand-receptor interactions and compares favorably with other state-of-the-art methods.
• dc.format.mimetype application/pdfca
• dc.identifier.citation Durán A, Martínez GC, Pastor M. Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in Molecular Interaction Fields. J Chem Inf Model. 2008;48(9):1813-23. DOI: 10.1021/ci800037tca
• dc.identifier.doi http://dx.doi.org/10.1021/ci800037t
• dc.identifier.issn 1549-9596ca
• dc.identifier.uri http://hdl.handle.net/10230/16647
• dc.language.iso engca
• dc.publisher American Chemical Society (ACS)ca
• dc.relation.ispartof Journal of Chemical Information and Modeling. 2008;48(9):1813-23
• dc.rights © 2008, American Chemical Society (ACS). This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Chemical Information and Modeling, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/ci800037tca
• dc.rights.accessRights info:eu-repo/semantics/openAccess
• dc.subject.other Molècules -- Models -- Simulació per ordinador
• dc.subject.other Medicaments -- Disseny -- Simulació per ordinador
• dc.title Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in Molecular Interaction Fieldsca
• dc.type info:eu-repo/semantics/articleca
• dc.type.version info:eu-repo/semantics/submittedVersion