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
Tag: cheminformatics
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)
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
PROteolysis TArgeting Chimeras (PROTACs) technology provides an alternative to module biological function by specially using the ubiquitin proteasome system to induce degradation of the target
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.
CNotebook provides chemistry visualization for Jupyter Notebooks and Marimo using the OpenEye Toolkits. Import the package and your molecular data will automatically render as chemical
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) More details of