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FlexX-Screen: Interactive Virtual Screening
Christian Lemmen, Marcus Gastreich, and Holger Claußen
Molecular libraries steadily increase in size. Thus, molecular docking methods have to cope with rapidly increasing amounts of compounds.
We investigated three approaches to speed up our docking tool FlexX:
- eliminating undesired molecules by effective filters;
- reducing computational costs by using a sparse interaction model;
- avoiding re-dockings by caching partial solutions.
All three approaches can speed up virtual screening by a factor of 3-5 or more depending on the dataset and the applied filters. The combination of all three methods can easily speed up docking by a factor of 10 without any loss in accuracy. Thus the performance approaches the region of docking 10 Mio compounds per day or nearly 500,000 molecules per hour on a 300 node cluster. Evaluation results will be presented on various data sets.
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