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. 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.

2. Metric Ion Classification (MIC)- A deep learning tool for assigning ions and waters in cryo-EM and x-ray crystallography structures.

   Shub L, Liu W, Skiniotis G, Keiser MJ, Robertson MJ. bioRxiv. 2024 Mar 19.

3. 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.