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
Tag: compchem
QupKake predicts micro-pKa values with GFN2-xTB plus graph neural networks. Its README targets Linux. On an Apple Silicon Mac the obvious routes all fail: This
mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes Area What
mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Full details
The Summer 2026 edition of the CICAG Distillate has been published and can be downloaded from the CICAG website http://www.rsccicag.org/newsletters.htm. This CICAG Distillate includes articles covering
For a long time the computational chemistry and molecular modelling package MOE from Chemical Computing Group has required XQuartz to provide the windowing environment. With
Lack of data has hampered the building of models to accurately predict binding affinity so I’m sure everyone is super excited to see the first
A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of molecules extracted from the same bioactivity assay in
Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for
I’ve previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now been extended to include 3D