Includes bibliographical references. / 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.
| Identifer | oai:union.ndltd.org:netd.ac.za/oai:union.ndltd.org:uct/oai:localhost:11427/13338 |
| Date | January 2014 |
| Creators | Mambo, Hilaire Mobele |
| Contributors | Blackburn, Jonathan |
| Publisher | University of Cape Town, Faculty of Health Sciences, Division of Medical Biochemistry |
| Source Sets | South African National ETD Portal |
| Language | English |
| Detected Language | English |
| Type | Master Thesis, Masters, MSc (Med) |
| Format | application/pdf |
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