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Tag: molecular modelling

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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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  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Generation of MedChem-similar Molecules

    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...

    https://macinchem.org/2026/04/17/generation-of-medchem-similar-molecules/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    A few upcoming meetings that may be of interest

    Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries...

    https://macinchem.org/2026/04/15/a-few-upcoming-meetings-that-may-be-of-interest/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    iNMR updated 7.1.1 released

    iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been compiled for the Apple...

    https://macinchem.org/2026/04/14/inmr-updated-7-1-1-released/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Cambridge Cheminformatics Network Meeting

    Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for Protein-Ligand...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon

    I've previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now...

    https://macinchem.org/2026/04/08/mlxmolkit-gpu-accelerated-molecular-toolkit-on-apple-silicon/

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