EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction — mentioned by MAXPOOL

Wed, 13 Jul 2022 21:01:20 GMT

What do you think after read the abstract? https://arxiv.org/abs/2202.05146 >... Existing methods are computationally expensive as they rely on heavy candidate sampling coupled with scoring, ranking, and fine-tuning steps. We challenge this paradigm with EquiBind, an SE(3)-equivariant geometric deep learning model performing direct-shot prediction of both i) the receptor binding location (blind docking) and ii) the ligand's bound pose and orientation. ...

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EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction · HackerPapers discussions

EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction — mentioned by MAXPOOL