This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand
Tag: cheminformatics
I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I’d post what I
mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Full details
9th Artificial Intelligence in Chemistry Symposium (https://www.rscbmcs.org/events/aichem9/) Wednesday 2nd – Friday 4th September 2026, Churchill College Cambridge, UK. in person registration is closed but online
The ability to predict ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties is critical to accelerating new medicine discovery. In an effort to improve predictive
The Summer 2026 edition of the CICAG Distillate has been published and can be downloaded from the CICAG website http://www.rsccicag.org/newsletters.htm. This CICAG Distillate includes articles covering
I just stumbled across this when looking for something else. It looks very interesting A pure-Python desktop application and library for chemistry and cheminformatics —
The latest update of the ChEMBL database is out. There are now nearly 3 million structures, 2 million assays covering over 18,000 targets. One of
When Nathan Brown and I first discussed a proposed Artificial Intelligence in Chemistry meeting a decade ago we were concerned that the event might not
If you are coming to the 9th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry meeting in Cambridge 2-4 September 2026. You might also be interested