Revisiting and re-computing the X-score scoring function

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dc.contributor.advisorBlackburn, Jonathanen_ZA
dc.contributor.authorMambo, Hilaire Mobeleen_ZA
dc.date.accessioned2015-07-03T08:29:31Z
dc.date.available2015-07-03T08:29:31Z
dc.date.issued2014en_ZA
dc.descriptionIncludes bibliographical references.en_ZA
dc.description.abstractScoring functions seek to compute in different ways protein-ligand binding energies by summing together the individual pairwise atomic interaction energies observed in crystal structures between the protein and the bound ligand. To date though, accurate prediction remains a big challenge since existing scoring functions fail to reproduce known binding energies with a sufficient degree of accuracy and robustness. To overcome this problem, we assign a discrete weighting to the individual atomic interaction to account for entropic desolvation factors on ligand binding. We thereafter re-compute the revised scoring function and test the output against multiple sets of data to examine the robustness of the heuristic weightings used.en_ZA
dc.identifier.apacitationMambo, H. M. (2014). <i>Revisiting and re-computing the X-score scoring function</i>. (Thesis). University of Cape Town ,Faculty of Health Sciences ,Division of Medical Biochemistry. Retrieved from http://hdl.handle.net/11427/13338en_ZA
dc.identifier.chicagocitationMambo, Hilaire Mobele. <i>"Revisiting and re-computing the X-score scoring function."</i> Thesis., University of Cape Town ,Faculty of Health Sciences ,Division of Medical Biochemistry, 2014. http://hdl.handle.net/11427/13338en_ZA
dc.identifier.citationMambo, H. 2014. Revisiting and re-computing the X-score scoring function. University of Cape Town.en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Mambo, Hilaire Mobele AB - Scoring functions seek to compute in different ways protein-ligand binding energies by summing together the individual pairwise atomic interaction energies observed in crystal structures between the protein and the bound ligand. To date though, accurate prediction remains a big challenge since existing scoring functions fail to reproduce known binding energies with a sufficient degree of accuracy and robustness. To overcome this problem, we assign a discrete weighting to the individual atomic interaction to account for entropic desolvation factors on ligand binding. We thereafter re-compute the revised scoring function and test the output against multiple sets of data to examine the robustness of the heuristic weightings used. DA - 2014 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2014 T1 - Revisiting and re-computing the X-score scoring function TI - Revisiting and re-computing the X-score scoring function UR - http://hdl.handle.net/11427/13338 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/13338
dc.identifier.vancouvercitationMambo HM. Revisiting and re-computing the X-score scoring function. [Thesis]. University of Cape Town ,Faculty of Health Sciences ,Division of Medical Biochemistry, 2014 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/13338en_ZA
dc.language.isoengen_ZA
dc.publisher.departmentDivision of Medical Biochemistryen_ZA
dc.publisher.facultyFaculty of Health Sciencesen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.subject.otherBioinformaticsen_ZA
dc.titleRevisiting and re-computing the X-score scoring functionen_ZA
dc.typeMaster Thesis
dc.type.qualificationlevelMasters
dc.type.qualificationnameMSc (Med)en_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceThesisen_ZA
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