UMontana_Roy

1) Virtual screening - Computational or virtual screening of molecules can accelerate drug development programs. We have developed a virtual screening method to screen billions of molecules for hit generation against specific protein targets. We want to develop the method further and also want to use the method to develop hits against specific proteins, such as the one announced in this competition. https://cache-challenge.org/ 2) Entropy from surface properties - Calculating entropy is tricky, as, in principle, it requires sampling vast phase space to count all available microstates. We are developing a method for calculating the entropy of small molecules from their surface properties. Such a method will benefit computational chemistry, especially the virtual screening community. https://www.biorxiv.org/content/10.1101/2021.05.26.445640v1.abstract 3) Transferability of polygenic risk scores (PRS) - PRS is a useful tool to estimate one's health condition propensity from their genetic makeup. Historically, most of the PRS models were built from European ancestry samples. We are working on a network model to identify the best way to transfer a PRS model from the population it was developed for to another population not included in the study.

Cumulative usage · Jul 2, 2025 – Jul 2, 2026