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Laura Shub

Showing results (1-10 of 6) with videos related to

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Plos One|May 31, 2022
PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand dockingShannon T Smith, Laura Shub, Jens Meiler
Journal of Chemical Information and Modeling|July 2, 2024
Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural NetworksZachary J Gale-Day, Laura Shub, Kangway V Chuang, et al.
Nature Communications|July 4, 2025
MIC: A deep learning tool for assigning ions and waters in cryo-EM and crystal structuresLaura Shub, Wenjin Liu, Georgios Skiniotis, et al.
Journal of Chemical Information and Modeling|July 29, 2025
Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking ResultsLaura Shub, Magdalena Korczynska, Duncan F Muir, et al.
Journal of Chemical Information and Modeling|September 14, 2022
Prioritizing Virtual Screening with Interpretable Interaction FingerprintsAlexandre V Fassio, Laura Shub, Luca Ponzoni, et al.
Neuron|July 19, 2025
The polypharmacology of psychedelics reveals multiple targets for potential therapeuticsManish K Jain, Ryan H Gumpper, Samuel T Slocum, et al.
Pageof 1

Showing results (1-10 of 6) with videos related to

Sort By:
Pageof 1
Plos One|May 31, 2022
PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand dockingShannon T Smith, Laura Shub, Jens Meiler
Journal of Chemical Information and Modeling|July 2, 2024
Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural NetworksZachary J Gale-Day, Laura Shub, Kangway V Chuang, et al.
Nature Communications|July 4, 2025
MIC: A deep learning tool for assigning ions and waters in cryo-EM and crystal structuresLaura Shub, Wenjin Liu, Georgios Skiniotis, et al.
Journal of Chemical Information and Modeling|July 29, 2025
Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking ResultsLaura Shub, Magdalena Korczynska, Duncan F Muir, et al.
Journal of Chemical Information and Modeling|September 14, 2022
Prioritizing Virtual Screening with Interpretable Interaction FingerprintsAlexandre V Fassio, Laura Shub, Luca Ponzoni, et al.
Neuron|July 19, 2025
The polypharmacology of psychedelics reveals multiple targets for potential therapeuticsManish K Jain, Ryan H Gumpper, Samuel T Slocum, et al.
Pageof 1