A two-level active-learning-guided Seq2Seq VAE generated 960 structurally diverse molecules predicted to inhibit the main proteases of SARS-CoV-2, SARS-CoV, and MERS-CoV at -8 kcal/mol docking thresholds.
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Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation
A two-level active-learning-guided Seq2Seq VAE generated 960 structurally diverse molecules predicted to inhibit the main proteases of SARS-CoV-2, SARS-CoV, and MERS-CoV at -8 kcal/mol docking thresholds.