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Day: 16 October 2023

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Macinchem Blog Science Apps

RDKit update released

16 October 202316 October 2023 chris

2023_09_1 (Q3 2023) Release https://github.com/rdkit/rdkit/releases/tag/Release_2023_09_1 Highlights Plus lots of other changes and enhancements

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Macinchem Blog Uncategorised

Conformational Design in Drug Discovery 2024

16 October 202316 October 2023 chris

Any interesting meeting from RSC BMCS, Conformational Design has played a key role in the medicinal chemistry of small molecule clinical candidates over the last

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Hints and Tutorials Macinchem Blog Science Apps

ChemSpider webinars

16 October 202316 October 2023 chris

I just want to mention some upcoming ChemSpider webinars Chemistry data is constantly evolving. We know you need to keep up with developments to elevate

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Chris Swain Follow

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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