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
Tag: rdkit
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.
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
There is an interesting paper in Journal of Cheminformatics J Cheminform 17, 142 (2025). https://doi.org/10.1186/s13321-025-01094-1 Cheminformatics Microservice V3 aims to provide easily accessible and reproducible cheminformatics tools.
MolView – SMILES Preview is a Visual Studio Code extension that renders SMILES (Simplified Molecular Input Line Entry System) strings as molecular structure diagrams on
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
There was an interesting publication from the Todd group at UCL on Chemrxiv “Idler Compounds: A Simple Protocol for Openly Sharing Fridge Contents for Cross-Screening”
It is that time of the year when Royal Society of Chemistry membership forms arrive in the letterbox. Most people don’t join any of the
An interesting post from Nvidia. nvMolKit, is a standalone, GPU-accelerated library that delivers 1-4 orders of magnitude of acceleration across five key functions: Morgan Fingerprinting,