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Tag: MOE

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Hints and Tutorials Macinchem Blog Other Tips

MOE update and window management

10 June 202610 June 2026 chris

For a long time the computational chemistry and molecular modelling package MOE from Chemical Computing Group has required XQuartz to provide the windowing environment. With

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Macinchem Blog Science Apps

MOE now runs on macOS Tahoe!

9 March 202614 March 2026 chris

Just got this message. We’re happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions

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Macinchem Blog Science Apps

MOE updated

18 August 202418 August 2024 chris

The integrated molecular design platform MOE 2024.06 has been released. New features include: * Capture – Document and Share Design Sessions * Pharmacophore-guided High-throughput Biologics Virtual

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Reviews Science Apps Software Reviews

A Review of MOEsaic

22 March 20231 April 2023 chris

If you have installed MOE from Chemical Computing Group you might not be aware that it comes with a web server that provides a web interface to

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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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Data Analysis Tools Other Tips

Virtual screening/Docking workflow

11 March 20234 February 2026 chris

Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a

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Hints and Tutorials Vortex Scripts

Using MOE to dock ligands selected in Vortex

11 March 202329 June 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

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Hints and Tutorials Vortex Scripts

Vortex using MOE listener

11 March 20237 May 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

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Hints and Tutorials Vortex Scripts

Vortex Script Interacting with MOE using SOAP

11 March 202311 October 2023 chris

In a earlier script we looked at using the command line tool sddesc from Chemical Computing Group to calculate a number of molecular descriptors and then import them

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Hints and Tutorials Vortex Scripts

Vortex script using MOE to calculate properties

6 March 202321 June 2023 chris

MOE from Chemical Computing Group is probably best known as a graphical user interface to a suite of computational chemistry tools, whilst this is indubitably the means

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    @macinchem.bsky.social 3 days

    OpenADMET PXR challenge PyMOL session file

    The ability to predict ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties is critical to accelerating new medicine discovery. In an effort to...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Quick Look Doctor

    In the review of Burette a Quick Look extension for chemical filetypes I wrote:- There are issues with this system, the same file type e.g. .sdf can be opened...
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    @macinchem.bsky.social 2 weeks

    Raymol, Molecular visualisation for Mac, Ipad, iPhone

    One of the advantages of Apple Silicon is we are starting to see applications that take advantage of the new hardware. Raymol is a free Metal-based...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    ProLIF updated

    ProLIF (Protein-Ligand Interaction Fingerprints) is a tool designed to generate interaction fingerprints for complexes made of ligands, protein, DNA or RNA molecules extracted from molecular dynamics trajectories, docking...

    https://macinchem.org/2026/07/29/prolif-updated/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    The website for RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to Utility at Burlington House, London, UK on 19th November has been updated. Includes links for abstract submission, registration and bursaries. registrations.hg3conferences.co.uk/hg3/frontend...
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  • Quick Look Doctor
  • Raymol, Molecular visualisation for Mac, Ipad, iPhone
  • ProLIF updated
  • Review of Burette
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