An interesting web app that fetches ChEMBL bioactivity data for a target (via UniProt ID), computes molecular descriptors, and trains a simple predictive model (regression, with
Category: Data Analysis Tools
A listing of data analysis tools
At least on a Mac the default place to store Vortex scripts is in the vortex folder ~/vortex/scripts Any folder/scripts you put in the vortex/scripts
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
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