Renaissance Philanthropy is releasing this call for AI for Science dataset proposals in collaboration with the UK’s Department for Science, Innovation and Technology (DSIT). This
Tag: cheminformatics
One of the frequent situations after running a screen is you have a list of hits and you want to select related analogues to explore
It is that time of the year when Royal Society of Chemistry membership forms arrive in the letterbox. Most people don’t join any of the
Isambard-AI and Dawn AIRR supercomputers: Innovator route Apply for up to 150,000 graphics processing unit hours on the Isambard-AI and Dawn supercomputers for artificial intelligence
Alvascience recently released a new major version of our tool, alvaModel, our software tool to build, compare, and deploy QSAR/QSPR Models (https://www.alvascience.com/alvamodel/). New Modeling CapabilitiesRegression
OpenADMET have just announced the ExpansionRx-OpenADMET blind challenge in partnership with Expansion Therapeutics. Expansion Therapeutics have decided to make all the ADMET publicly available. “We
The excellent MayChemTools has been updated MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs. The
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
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: