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Category: Reviews

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Data Analysis Tools Hints and Tutorials Reviews Science Apps Software Reviews

A Review of Instant JChem

13 March 202310 April 2023 chris

ChemAxon are a software company that produce a variety of cheminformatics applications and software development modules. A key driver for development has been maintaining portability among

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Reviews Science Apps Software Reviews

A Review of Forge V10.2 on the cylindrical MacPro

12 March 202318 May 2023 chris

Now that I have my new MacPro I thought it might be interesting to try out a couple of the software packages that I’ve previously

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Reviews Science Apps Software Reviews

A Review of ForgeV10

12 March 202310 April 2023 chris

ForgeV10 is the latest offering from Cresset, whilst a new product those familiar with FieldAlign and FieldTemplater will recognise much of the functionality. ForgeV10 allows the

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Reviews Science Apps Software Reviews

Review of Fieldalign

12 March 20236 April 2023 chris

I previously reviewed FieldView a molecular viewer/editor from Cresset that is designed to show molecules with their associated Field patterns and physicochemical properties. Whilst this is an excellent visualisation

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Reviews Science Apps Software Reviews

Review of FieldView

12 March 202310 April 2023 chris

FieldView is a molecular viewer/editor from Cresset that is designed to show molecules with their associated Field patterns and physicochemical properties. Many molecular visualization/modelling tools seem to assume

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Reviews Science Apps Software Reviews

A Review of Marvin

12 March 202312 April 2023 chris

ChemAxon are a software company that produce a variety of cheminformatics applications and software development modules. A key driver for development has been maintaining portability among

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Reviews Science Apps Software Reviews

A Review of SeeSAR

12 March 202311 May 2023 chris

SeeSAR is a new product from BioSolve-it, it is intended as an interactive tool for designing/improving ligands for drug discovery. The download and installation is painless

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Reviews Science Apps Software Reviews

infiniSee Review

12 March 202310 April 2023 chris

infiniSee from BioSoveIT enables similarity searching, based on a query molecule, through billions of compounds in chemical spaces. Currently two chemical spaces from commercial compound vendors

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Reviews Science Apps Software Reviews

A review of ActivityMiner

12 March 202315 May 2023 chris

Anyone involved in a drug discovery programme will be aware of the challenge presented by trying to visualise and explore structure-activity relationships (SAR), in particular

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Reviews Science Apps Software Reviews

A Review of IMPACTS

11 March 202315 April 2023 chris

I’ve been interacting with Molecular Forecaster https://molecularforecaster.com and they have a number of very cool technologies to provide scientists with desktop tools for drug discovery. One of

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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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