chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery

by Man-Ling Lee, Ignacio Aliagas, Jianwen A. Feng, Thomas Gabriel, T. J. O’Donnell, Benjamin D. Sellers, Bernd Wiswedel, Alberto Gobbi
Published 2017-06-01

Optimizing active learning for free energy calculations

by James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Published 2022-12-01

Corrigendum to “Optimizing active learning for free energy Calculations” [Artificial Intelligence in the Life Sciences, 2 (2022) 100050]

by James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Published 2023-12-01

Deep Learning Approach for the Discovery of Tumor-Targeting Small Organic Ligands from DNA-Encoded Chemical Libraries

by Wen Torng, Ilaria Biancofiore, Sebastian Oehler, Jin Xu, Jessica Xu, Ian Watson, Brenno Masina, Luca Prati, Nicholas Favalli, Gabriele Bassi, Dario Neri, Samuele Cazzamalli, Jianwen A. Feng
Published 2023-07-01