The ability to predict ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties is critical to accelerating new medicine discovery. In an effort to improve predictive
Tag: cheminformatics
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
I just stumbled across this when looking for something else. It looks very interesting A pure-Python desktop application and library for chemistry and cheminformatics —
The latest update of the ChEMBL database is out. There are now nearly 3 million structures, 2 million assays covering over 18,000 targets. One of
When Nathan Brown and I first discussed a proposed Artificial Intelligence in Chemistry meeting a decade ago we were concerned that the event might not
If you are coming to the 9th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry meeting in Cambridge 2-4 September 2026. You might also be interested
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
I’ve just added PyChem-Pro to the list of cheminformatics toolkits https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/ PyChem is a desktop chemistry application and Python library that combines molecular visualization (like
Calculates the 3J coupling constant from the dihedral angle and the electronegativity of the substituents using either the Altona equation or a generalised Karplus equation. Sweet
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