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
Category: Data Analysis Tools
A listing of data analysis tools
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
I’ve reviewed TabPFN in the past. https://macinchem.org/2025/02/06/looking-at-tabpfn and I noticed there was a recent update. TabPFN is a foundation model trained on around 130,000,000 synthetically generated
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
Stardrop 8 now includes realtime collaboration StarDrop 8 integrates real-time collaboration into every stage of the compound design and optimisation workflow, enabling teams to make better decisions
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
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
When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)
I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are
Sometimes when you import a dataset into a Vortex workspace the default display can be not ideal. For example I imported this CDK7 dataset from