An Artificial Intelligence Accelerated Virtual Screening Platform for Drug Discovery
3 Articles
3 Articles
An artificial intelligence accelerated virtual screening platform for drug discovery
Structure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries. However, the success of virtual screening crucially depends on the accuracy of the binding pose and binding affinity predicted by computational docking. Here we develop a highly accurate structure-based virtual screen method, RosettaVS, for predicting docking poses and binding affinities. O…
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