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20162022
most citedCombining docking pose rank and structure with deep learning improves protein-ligand binding mode prediction

95 citations · 108 across the 4 of their papers we have counts for

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Showing 2021Show all

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q-bio.BM2021

Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder -- Insights for practical AI-driven molecule generation

Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber +1

The application of deep learning to generative molecule design has shown early promise for accelerating lead series development. However, questions remain concerning how factors li…