Laura Shub

Mar 19, 2024 | biorxiv.org | Laura Shub |Wenjin Liu |Georgios Skiniotis |Michael Keiser

AbstractAt sufficiently high resolution, x-ray crystallography and cryogenic electron microscopy are capable of resolving small spherical map features corresponding to either water or ions. Correct classification of these sites provides crucial insight for understanding structure and function as well as guiding downstream design tasks, including structure-based drug discovery and de novo biomolecule design.

Feb 22, 2024 | dx.doi.org | Zachary J Gale-Day |Laura Shub |Kangway V. Chuang |Michael Keiser

Computational and machine learning (ML)-based approaches to predicting binding affinity are critical research directions in drug discovery. (1−4) A strong predictor of a ligand affinity is desirable both for hit identification in virtual screening and for computationally evaluating structure–activity relationships for hit expansion and hit-to-lead optimization.