Descriptor-based similarity searches are known to be extremely fast and sutable for high throughput virtual screening. Whereas shape-based methods are consitered to be more accurate but significantly slower. We have combined these two approaches to gain the better of both worlds, the speed of the descriptor-based search and the accuracy of the shape matching. Application examples and results of benchmark studies will be presented.

Lightning-fast 3D-shape and feature-based virtual screening

243rd National Meeting (2012)

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