Laura Shub, PhD

AI/ML Scientist

Grad Student, 2019-2024. Laura studied biochemistry and computer science at the University of Texas at Austin. She was a graduate student in the bioinformatics program at UCSF. She is interested in applying deep learning techniques to drug discovery to better understand and predict protein-ligand interactions.

Lab papers

1. The polypharmacology of psychedelics reveals multiple targets for potential therapeutics.

   Jain MK, Gumpper RH, Slocum ST, Schmitz GP, Madsen JS, Tummino TA, Suomivuori CM, Huang XP, Shub L, DiBerto JF, Kim K, DeLeon C, Krumm BE, Fay JF, Keiser M, Hauser AS, Dror RO, Shoichet B, Gloriam DE, Nichols DE, Roth BL. Neuron. 2025 Oct 1.

2. Autoparty- Machine Learning-Guided Visual Inspection of Molecular Docking Results.

   Shub L, Korczynska M, Muir DF, Lin FY, Hall BW, Mathiowetz AM, Keiser MJ. J Chem Inf Model. 2025 Aug 11.

3. MIC- A deep learning tool for assigning ions and waters in cryo-EM and crystal structures.

   Shub L, Liu W, Skiniotis G, Keiser MJ, Robertson MJ. Nat Commun. 2025 Jul 4.

4. Proximity Graph Networks- Predicting Ligand Affinity with Message Passing Neural Networks.

   Gale-Day ZJ, Shub L, Chuang KV, Keiser MJ. J Chem Inf Model. 2024 Jul 22.

5. Prioritizing Virtual Screening with Interpretable Interaction Fingerprints.

   Fassio AV, Shub L, Ponzoni L, McKinley J, O’Meara MJ, Ferreira RS, Keiser MJ, de Melo Minardi RC. J Chem Inf Model. 2022 Sep 26.