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dc.contributor.authorIglesias, Jelisa
dc.contributor.authorSaen-oon, Suwipa
dc.contributor.authorSoliva, Robert
dc.contributor.authorGuallar, Victor
dc.contributor.otherBarcelona Supercomputing Center
dc.identifier.citationIglesias, J. [et al.]. Computational structure‐based drug design: Predicting target flexibility. "Wiley Interdisciplinary Reviews: Computational Molecular Science", 29 Abril 2018.
dc.description.abstractThe role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early phases of drug discovery. Medium and small companies with strong focus on computational chemistry are being created, some of them having introduced important leads in drug design pipelines. An important source for this success is the extraordinary development of faster and more efficient techniques for describing flexibility in three‐dimensional structural molecular modeling. At different levels, from docking techniques to atomistic molecular dynamics, conformational sampling between receptor and drug results in improved predictions, such as screening enrichment, discovery of transient cavities, etc. In this review article we perform an extensive analysis of these modeling techniques, dividing them into high and low throughput, and emphasizing in their application to drug design studies. We finalize the review with a section describing our Monte Carlo method, PELE, recently highlighted as an outstanding advance in an international blind competition and industrial benchmarks.
dc.description.sponsorshipWe acknowledge the BSC-CRG-IRB Joint Research Program in Computational Biology. This work was supported by a grant from the Spanish Government CTQ2016-79138-R.J.I. acknowledges support from SVP-2014-068797, awarded by the Spanish Government.
dc.format.extent19 p.
dc.subjectÀrees temàtiques de la UPC::Ciències de la salut
dc.subject.lcshMolecular models
dc.subject.otherDrug design
dc.subject.otherMolecular modeling
dc.subject.otherTarget flexibility
dc.titleComputational structure‐based drug design: Predicting target flexibility
dc.description.peerreviewedPeer Reviewed
dc.rights.accessOpen Access
dc.description.versionPostprint (author's final draft)
upcommons.citation.publicationNameWiley Interdisciplinary Reviews: Computational Molecular Science

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