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GlamDock - Highly efficient structure based docking

GlamDock, our in-house docking tool, has recently been validated on two benchmark datasets (see publications). On the smaller benchmark, on which data for other docking tools is available, GlamDock was shown to perform better than the best established docking tools (62% scoring accuracy compared to 57% for the best contender Gold, Glide 55%).

GlamDock is based on a Monte-Carlo with minimization (basin hopping) search in a hybrid interaction matching / internal coordinate search space. GlamDock is highly efficient, taking from 5 seconds (fast virtual screening settings) to ~20 seconds (high quality docking settings) on average on standard 2.8GHz Intel Xeon CPUs. Newest developments include an improved scoring function for pose recognition and virtual screening, and the introduction of protein flexibility into GlamDock. In cooperation with our partners GlamDock has been integrated in a de novo molecular design strategy.