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An Artificial Intelligence Accelerated Virtual Screening Platform for Drug Discovery

Summary by Nature
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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hitconsultant.net broke the news in on Tuesday, May 27, 2025.
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