8000 Release v1.3 Β· gnina/gnina Β· GitHub
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@dkoes dkoes released this 04 Oct 19:54
· 12 commits to master since this release

This release updates the underlying deep learning framework to Torch, resulting in more computationally efficient docking and paving the way for seamless integration of other deep learning methods into the docking pipeline. We retrained our CNN scoring functions on the updated CrossDock2020 v1.3 dataset and introduce knowledge-distilled CNN scoring functions to facilitate high-throughput virtual screening.

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