In case you missed it over the new year, check out this great paper and open software package led by @finlayclark.bsky.social to help you automate your molecular simulation post-processing #compchem #chemsky

— Cole Group (@colegroupncl.bsky.social) 2025-01-24T12:26:22.165Z

"Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease" now out in Digital Discovery. Great job by @creechem.bsky.social @bieniekmat.bsky.social in collaboration with Siddique Amin & Akane Kawamura!doi.org/10.1039/D4DD…#compchem

— Cole Group (@colegroupncl.bsky.social) 2025-01-13T16:01:19.659Z

In case you missed it on the other site, we've written up some of our experiences from the CACHE2 hit finding challenge in this blog: cole-group.github.io/2024/09/10/c…Thanks to the organisers for a well-run challenge!@creechem.bsky.social @bieniekmat.bsky.social @nataliejtatum.bsky.social

— Cole Group (@colegroupncl.bsky.social) 2024-12-06T13:57:15.930Z