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A Bayesian target predictor method based on molecular pairing energies estimation

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dc.contributor.author Oliver Gelabert, Antoni
dc.contributor.author Canals Guinand, Vicente José
dc.contributor.author Rosselló Sanz, José Luis
dc.date.accessioned 2018-10-17T12:28:16Z
dc.identifier.uri http://hdl.handle.net/11201/148072
dc.description.abstract [eng] Virtual screening (VS) is applied in the early drug discovery phases for the quick inspection of huge molecular databases to identify those compounds that most likely bind to a given drug target. In this context, there is the necessity of the use of compact molecular models for database screening and precise target prediction in reasonable times. In this work we present a new compact energy-based model that is tested for its application to Virtual Screening and target prediction. The model can be used to quickly identify active compounds in huge databases based on the estimation of the molecule's pairing energies. The greatest molecular polar regions along with its geometrical distribution are considered by using a short set of smart energy vectors. The model is tested using similarity searches within the Directory of Useful Decoys (DUD) database. The results obtained are considerably better than previously published models. As a Target prediction methodology we propose the use of a Bayesian Classifier that uses a combination of different active compounds to build an energy-dependent probability distribution function for each target.
dc.format application/pdf
dc.relation.isformatof Reproducció del document publicat a: https://doi.org/10.1038/srep43738
dc.relation.ispartof Scientific Reports, 2017, vol. 7, num. 43738
dc.rights cc-by (c) Oliver Gelabert, Antoni et al., 2017
dc.rights.uri http://creativecommons.org/licenses/by/3.0/es
dc.subject.classification 57 - Biologia
dc.subject.other 57 - Biological sciences in general
dc.title A Bayesian target predictor method based on molecular pairing energies estimation
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2018-10-17T12:28:16Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords drug discovery
dc.subject.keywords screening
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1038/srep43738


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cc-by (c) Oliver Gelabert, Antoni et al., 2017 Except where otherwise noted, this item's license is described as cc-by (c) Oliver Gelabert, Antoni et al., 2017

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