We wrote a new blog post on Folding@home! To accompany the release of a new preprint, we wrote an explainer about “logP” and our work using distributed simulations to estimate chemical properties for drug discovery. Check it out: https://foldingathome.org/2024/10/03/predicting-drugs-lipophilicity-with-foldinghome/
Expanded ensemble predictions of toluene–water partition coefficients in the SAMPL9 LogP challenge. Steven Goold, Robert M. Raddi, and Vincent A. Voelz. ChemRxiv https://doi.org/10.26434/chemrxiv-2024-rfkkp