{"id":{"repo_id":"cape-town","oai_identifier":"oai:open.uct.ac.za:11427/13338"},"canonical_url":"https://search.dev.ndltd.org/etd/cape-town/oai:open.uct.ac.za:11427/13338","repository":{"repo_id":"cape-town","name":"University of Cape Town","base_url":"https://open.uct.ac.za/oai/request"},"display":{"title":"Revisiting and re-computing the X-score scoring function","abstract":"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.","abstract_html":"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.","abstract_has_math":false,"creators":["Mambo, Hilaire Mobele"],"institution":"Division of Medical Biochemistry","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Blackburn, Jonathan"],"committee_chairs":[],"committee_members":[],"year":2014,"date_issued":"2014","date_published":"2014","updated_at":"2026-07-22T22:23:39Z","subjects":[],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/11427/13338","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Blackburn, Jonathan"]},{"key":"dc:creator","label":"Author","values":["Mambo, Hilaire Mobele"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2015-07-03T08:29:31Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2015-07-03T08:29:31Z"]},{"key":"dc:date.issued","label":"Date","values":["2014"]},{"key":"dc:publisher.department","label":"Dc Publisher Department","values":["Division of Medical Biochemistry"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["University of Cape Town"]},{"key":"dc:type","label":"Dc Type","values":["Master Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Masters"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["MSc (Med)"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/11427/13338"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Includes bibliographical references."]},{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:title","label":"Title","values":["Revisiting and re-computing the X-score scoring function"]}]}],"canonical_facts":{"dc:contributor.advisor":["Blackburn, Jonathan"],"dc:creator":["Mambo, Hilaire Mobele"],"dc:date.accessioned":["2015-07-03T08:29:31Z"],"dc:date.available":["2015-07-03T08:29:31Z"],"dc:date.issued":["2014"],"dc:description":["Includes bibliographical references."],"dc:description.abstract":["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."],"dc:identifier.uri":["http://hdl.handle.net/11427/13338"],"dc:language.iso":["eng"],"dc:publisher.department":["Division of Medical Biochemistry"],"dc:publisher.institution":["University of Cape Town"],"dc:title":["Revisiting and re-computing the X-score scoring function"],"dc:type":["Master Thesis"],"dc:type.qualificationlevel":["Masters"],"dc:type.qualificationname":["MSc (Med)"]},"updated_at":"2026-07-22T22:23:39Z"}