Publication: Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring
Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring
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Friedman, R., & Caflisch, A. (2009). Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem, 4(8), 1317–1326. https://doi.org/10.1002/cmdc.200900078
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Plasmepsins (PMs) are essential proteases of the plasmodia parasites and are therefore promising targets for developing drugs against malaria. We have discovered six inhibitors of PM II by high-throughput fragment-based docking of a diversity set of approximately 40,000 molecules, and consensus scoring with force field energy functions. Using the common scaffold of the three most active inhibitors (IC(50)=2-5 microM), another seven inhibitors were identified by substructure search. Furthermore, these 13 inhibitors belong to at least t
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- Friedman, R
- Caflisch, A
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Friedman, R., & Caflisch, A. (2009). Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring. ChemMedChem, 4(8), 1317–1326. https://doi.org/10.1002/cmdc.200900078
