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Macinchem Blog

ChEMBL 15 Year Symposium 

25 June 2024 chris

I’m sure many people have used ChEMBL at some point or other and it is great to see a 15 year celebration. it is also

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Hints and Tutorials Other Tips Science Apps

Cheminformatics on a Mac

6 April 20236 April 2023 chris

There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to

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Reviews Science Apps Software Reviews

Comparison of bioactivity predictions

25 March 20231 April 2023 chris

Small molecules can potentially bind to a variety of bimolecular targets and whilst counter-screening against a wide variety of targets is feasible it can be

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Hints and Tutorials Vortex Scripts

Vortex script for flexible search using Un1chem

11 March 202312 April 2023 chris

UniChem is a web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical structures,

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Hints and Tutorials Vortex Scripts

Vortex script for Getting UniChem data from ChEMBL

11 March 202312 April 2023 chris

UniChem is a web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical structures,

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Hints and Tutorials Vortex Scripts

Vortex script for Accessing ChEMBL web services

11 March 202311 May 2023 chris

ChEMBL is a manually curated chemical database of bioactive molecules . It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory

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Hints and Tutorials Vortex Scripts

Using Un1Chem from within Vortex

11 March 20236 April 2023 chris

Un1Chem is a new web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical

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Recent Posts

  • Reaction prediction
  • SureChEMBl update
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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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