There was an interesting publication from the Todd group at UCL on Chemrxiv “Idler Compounds: A Simple Protocol for Openly Sharing Fridge Contents for Cross-Screening”
Tag: cheminformatics
LigandExtractor can be used to find all ligands in a file from the PDB. In addition to finding all possible ligands, it annotates any problems
An interesting meeting on Monday 16 March 2026 at Burlington House, London, UK The life sciences sector is undergoing a profound transformation. Advances inautomation, next-generation
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
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