Binding free energy calculations are challenging so always good to efforts in this area https://www.biorxiv.org/content/10.1101/2025.09.25.678545v1 We present BindFlow, a Python-based software for automated absolute binding
Month: September 2025
One of the most useful databases for anyone involved in studies involved in biologically active molecules. ChEMBL is a manually curated database of bioactive molecules
Version 5.0 has just been released, Chemfp is a fast and comprehensive Python package for cheminformatics fingerprints https://chemfp.com/docs/whats_new_in_50.html The main additions to chemfp 5.0 are:
Apple just posted preprint on arxiv describing a new protein structure prediction tool SimpleFold https://arxiv.org/pdf/2509.18480. All code is available on GitHub https://github.com/apple/ml-simplefold including a simple
Given the issues with XQuartz under Tahoe it is not surprising that MOE from Chemical Computing Group does not run. We have learned that MOE will not
A couple of readers have mentioned issues with using XQuartz after upgrading to macOS Tahoe. Looking on GitHub there are a couple issues. https://github.com/XQuartz/XQuartz/issues/446 https://github.com/XQuartz/XQuartz/issues/438
An interesting post from Nvidia. nvMolKit, is a standalone, GPU-accelerated library that delivers 1-4 orders of magnitude of acceleration across five key functions: Morgan Fingerprinting,
An exciting opportunity. Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up