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
Tag: cheminformatics
Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no describes a port of the nvMolKit (CUDA) molecular clustering
In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design.
AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation.
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
SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints
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
Prediction of the metabolism of small molecules is very challenging and so having a variety of different tools is always useful. I’ve previously written Vortex
Well it was standing room only at the last nights Cambridge Cheminformatics Network meeting Co-folding special. Many thanks to all the speakers I’m sorry we
Just a reminder the next Cambridge Cheminformatics meeting is on 18 February 2026, 4-5.30pm UK time, Hybrid (at the CCDC on Union Road, Cambridge/via Zoom)