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dc.contributor.authorDean, Philip M.
dc.contributor.authorFirth-Clark, Stuart
dc.contributor.authorHarris, William
dc.contributor.authorKirton, Stewart B.
dc.contributor.authorTodorov, Nikolay P.
dc.identifier.citationDean , P M , Firth-Clark , S , Harris , W , Kirton , S B & Todorov , N P 2006 , ' SkelGen : a general tool for structure-based de novo ligand design ' , Expert Opinion on Drug Discovery , vol. 1 , no. 2 , pp. 179-189 .
dc.identifier.otherPURE: 942481
dc.identifier.otherPURE UUID: 6f1abf1c-a353-42f8-ba48-96fdc50d1d74
dc.identifier.otherWOS: 000207615800008
dc.identifier.otherScopus: 34250167837
dc.description.abstractThe recent lapse in productivity in the pharmaceutical industry has facilitated the emergence of experimental and in silico structure-based design methodologies, based on identification of biologically active low molecular weight fragments that can be exploited to produce potential drug candidates with diverse chemistries. SkelGen, an in silico example of this methodology, is reviewed. The ability of this algorithm to identify chemically diverse low molecular weight fragments that would potentially bind to DNA gyrase is recounted, as is the first purely de novo structure-based design of five compounds that show at least micromolar activity against the estrogen receptor. The ability of the algorithm to incorporate partial protein flexibility during its design of compounds to the estrogen receptor is discussed, and an opinion as to the near and long-term futures for de novo design algorithms is expressed.en
dc.relation.ispartofExpert Opinion on Drug Discovery
dc.titleSkelGen : a general tool for structure-based de novo ligand designen
dc.contributor.institutionDepartment of Pharmacy
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionHealth & Human Sciences Research Institute
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.contributor.institutionNatural Product Chemistry and Drug Design
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.description.statusPeer reviewed

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