PARAMETERIZATION OF AN ENERGY MODEL FOR SCORING OF ANTI-HIV DRUGS AND A COMPUTATIONAL METHOD OF LEAD COMPOUND OPTIMIZATION FOR DRUG DISCOVERY

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dc.contributor.advisorStewart, Richarden_US
dc.contributor.authorMookherjee, Himanen_US
dc.contributor.departmentCell Biology & Molecular Geneticsen_US
dc.contributor.publisherDigital Repository at the University of Marylanden_US
dc.contributor.publisherUniversity of Maryland (College Park, Md.)en_US
dc.date.accessioned2006-02-04T08:13:10Z
dc.date.available2006-02-04T08:13:10Z
dc.date.issued2005-12-16en_US
dc.description.abstractThis project aims to parameterize an energy model with the goal of developing a fast method for predicting binding affinities of HIVP inhibitors. This method will be used for in silico compound screening to discover new potential anti-HIV drug candidates. The project also aims to develope a method of optimizing the charges of local parts of a ligand while keeping the rest of the charges roughly constant, rather than attempting to modify all of the ligand's charges towards an optimum, as done in previous approaches. The method developed here will also be computationally faster than existing approaches.en_US
dc.format.extent407204 bytes
dc.format.mimetypeapplication/pdf
dc.identifier.urihttp://hdl.handle.net/1903/3294
dc.language.isoen_US
dc.subject.pqcontrolledBiology, Cellen_US
dc.subject.pqcontrolledChemistry, Physicalen_US
dc.subject.pqcontrolledComputer Scienceen_US
dc.titlePARAMETERIZATION OF AN ENERGY MODEL FOR SCORING OF ANTI-HIV DRUGS AND A COMPUTATIONAL METHOD OF LEAD COMPOUND OPTIMIZATION FOR DRUG DISCOVERYen_US
dc.typeThesisen_US

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