中国化学快报：英文版, 2013 (11), p.1001-1004
2013
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- Autor(en) / Beteiligte
- Titel
- Improving the accuracy of pose prediction in molecular docking via structural fltering and conformational clustering
- Ist Teil von
- 中国化学快报：英文版, 2013 (11), p.1001-1004
- Erscheinungsjahr
- 2013
- Quelle
- Alma/SFX Local Collection
- Beschreibungen/Notizen
- Structure-based virtual screening（molecular docking）is now one of the most pragmatic techniques to leverage target structure for ligand discovery.Accurate binding pose prediction is critical to molecular docking.Here,we describe a general strategy to improve the accuracy of docking pose prediction by implementing the structural descriptor-based fltering and KGS-penalty function-based conformational clustering in an unbiased manner.We assessed our method against 150 high-quality protein–ligand complex structures.Surprisingly,such simple components are suffcient to improve the accuracy of docking pose prediction.The success rate of predicting near-native docking pose increased from 53%of the targets to 78%.We expect that our strategy may have general usage in improving currently available molecular docking programs.