Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening

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Durán A, Zamora I, Pastor M. Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening. J Chem Inf Model. 2009; 49(9): 2129-38. DOI: 10.1021/ci900228x
http://hdl.handle.net/10230/16648
To cite or link this document: http://hdl.handle.net/10230/16648
dc.contributor.author Durán Alcaide, Ángel
dc.contributor.author Zamora, Ismael
dc.contributor.author Pastor Maeso, Manuel
dc.date.accessioned 2012-07-05T06:47:44Z
dc.date.available 2012-07-05T06:47:44Z
dc.date.issued 2009
dc.identifier.citation Durán A, Zamora I, Pastor M. Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening. J Chem Inf Model. 2009; 49(9): 2129-38. DOI: 10.1021/ci900228x
dc.identifier.issn 1549-9596
dc.identifier.uri http://hdl.handle.net/10230/16648
dc.description.abstract The information provided by the alignment-independent GRid Independent Descriptors (GRIND) can be condensed by the application of principal component analysis, obtaining a small number of principal properties (GRIND-PP), which is more suitable for describing molecular similarity. The objective of the present study is to optimize diverse parameters involved in the obtention of the GRIND-PP and validate their suitability for applications, requiring a biologically relevant description of the molecular similarity. With this aim, GRIND-PP computed with a collection of diverse settings were used to carry out ligand-based virtual screening (LBVS) on standard conditions. The quality of the results obtained was remarkable and comparable with other LBVS methods, and their detailed statistical analysis allowed to identify the method settings more determinant for the quality of the results and their optimum. Remarkably, some of these optimum settings differ significantly from those used in previously published applications, revealing their unexplored potential. Their applicability in large compound database was also explored by comparing the equivalence of the results obtained using either computed or projected principal properties. In general, the results of the study confirm the suitability of the GRIND-PP for practical applications and provide useful hints about how they should be computed for obtaining optimum results.
dc.language.iso eng
dc.publisher American Chemical Society (ACS)
dc.relation.ispartof J Chem Inf Model. 2009; 49(9): 2129-38
dc.rights (c) 2009, 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/ci900228x
dc.subject.other Molècules -- Models -- Simulació per ordinador
dc.title Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1021/ci900228x
dc.rights.accessRights info:eu-repo/semantics/openAccess
dc.type.version info:eu-repo/semantics/submittedVersion


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