Publications

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NGT: Generative AI with Synthesizability Guarantees Discovers MC2R Inhibitors from a Tera-Scale Virtual Screen

Saulo H. P de Oliveira, Aryan Pedawi, Victor Kenyon, Henry van den Bedem

https://doi.org/10.1021/acs.jmedchem.4c01763

October 29, 2024


J. Med. Chem. 2024, 67, 21, 19417–19427


Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors

Artur Meller, Saulo De Oliveira, Aram Davtyan, Tigran Abramyan, Gregory R Bowman, Henry van den Bedem

https://doi.org/10.3389/fmolb.2023.1171143

April 13, 2023


Frontiers in molecular biosciences 10 (2023): 1171143.


An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries

Aryan Pedawi, Pawel Gniewek, Chaoyi Chang, Brandon Anderson, Henry van den Bedem

https://doi.org/10.48550/arXiv.2211.04468

October 19, 2022


Advances in Neural Information Processing Systems, 35, 8731-8745.


Learning physics confers pose-sensitivity in structure-based virtual screening

Pawel Gniewek, Bradley Worley, Kate Stafford, Henry van den Bedem, Brandon Anderson

https://doi.org/10.48550/arXiv.2110.15459

December 2, 2021


NeurIPS 2021 Machine Learning in Structural Biology Workshop