Revisiting and re-computing the X-score scoring function

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.

Grantor dc:publisher.institution

Division of Medical Biochemistry

Year dc:date.issued

2014

Author dc:creator

• Mambo, Hilaire Mobele

Advisor dc:contributor.advisor

• Blackburn, Jonathan

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/11427/13338

OAI identifier oai:identifier

oai:open.uct.ac.za:11427/13338