Garrett M. Morris
@garrettmm.bsky.social
Physicochemical deep learning, protein-ligand docking and scoring, computer-aided drug discovery and design, cheminformatics. All views my own. @morrislab@fediscience.org 🏳️🌈🇪🇺
Want to predict protein-ligand binding affinity? AEV-PLIG is available from github.com/isakvals/AEV..., 3-Clause BSD license; paper in Nature’s @commschem.bsky.social
Just out: Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data
Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data
Communications Chemistry, Published online: 08 February 2025; doi:10.1038/s42004-025-01428-yMachine learning offers great promise for fast and accurate binding affinity predictions, however, current models lack robust evaluation and fail on tasks…
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March 9, 2025 at 11:41 AM
Want to predict protein-ligand binding affinity? AEV-PLIG is available from github.com/isakvals/AEV..., 3-Clause BSD license; paper in Nature’s @commschem.bsky.social
Reposted by Garrett M. Morris
This International Women's Day, we proudly recognise the amazing women in OPIG and all their exceptional work and achievements
March 8, 2025 at 6:48 PM
This International Women's Day, we proudly recognise the amazing women in OPIG and all their exceptional work and achievements