Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
Category: Data Analysis Tools
A listing of data analysis tools
I’ve written about TabPFN previously https://macinchem.org/2025/02/06/looking-at-tabpfn/ and I see a technical report has just been published. https://priorlabs.ai/technical-reports/tabpfn-3 TabPFN is a foundation model trained on around 130,000,000
Sometimes target identification studies can just turn up a list of Uniprot IDs, whilst there are a number of places you can go to find
The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major determinant of CYP3A gene regulation by
ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style architecture running natively on MLX. The SCORE Euler skip connection replaces ChemProp’s hard-overwrite message passing
t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in a two or three-dimensional map. Whilst there are
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
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