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Tag: molecular modelling

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Macinchem Blog Reviews Science Apps Software Reviews

Review of MOE 2018.01

22 March 20231 April 2023 chris

The 2018.01 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes. Mac OSX 10.6 and Windows XP

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Reviews Science Apps Software Reviews

MOE 2011 Review

17 March 202311 October 2023 chris

The 2011.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes, I’ve had a quick look at

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Reviews Science Apps Software Reviews

MOE 2010.10 Release review

17 March 20238 June 2023 chris

I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. The published new

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MOE Review (2009.10 release)

17 March 202315 September 2023 chris

I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. Perhaps the most

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Reviews Science Apps Software Reviews

MOE 2009 update

17 March 20237 May 2023 chris

Some time ago I wrote a review of MOE the molecular modelling package from Chemical Computing Group, recently CCG announced and update and I thought it would be

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Reviews Science Apps Software Reviews

A Review of MOE (Molecular Operating Environment) 

17 March 202315 April 2023 chris

MOE is a software system designed to support Cheminformatics, Molecular Modelling, Bioinformatics, Virtual Screening, Structure-based-design and can be used to build new applications based on

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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 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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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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