I’ve written several posts on the various options for clustering molecules https://macinchem.org/?s=clustering and a recent post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses
Tag: compchem
I’ve just signed up for the meeting, hope to see you there at Burlington House, London, UK Wednesday 8th April 2026 A one-day conference on Chemical
OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind’sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the
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
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.
UK Research and Innovation (UKRI) has announced a £76 million investment to launch four new national compute resources (NCRs). The funding covers both equipment and
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)
Another addition to the superb MayaChemTools OpenFECalculateRelativeBindingFreeEnergySepTop.py to calculate Relative Binding Free Energy using a Separated Topologies (SepTop) approach. The script relies on the availability of OpenFE
A while back I wrote a post on the problems with maintaining scientific software, this seemed to strike a chord and I got a lot