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Author: chris

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Data Analysis Tools Other Tips Reviews Science Apps

Stardrop update

25 March 20236 May 2023 chris

StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery.  Virtual Library Enumeration  The Nova module allows

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Data Analysis Tools Reviews Science Apps Software Reviews

A Review of StarDrop

25 March 20231 April 2023 chris

StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery. During the course of a drug discovery

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Data Analysis Tools Reviews Science Apps Software Reviews

A review of StatPlus:mac

25 March 20231 April 2023 chris

Whilst Excel has been around on the Mac platform since 1985 and is probably the leading spreadsheet application, the data analysis capabilities and statistical analysis

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Reviews Science Apps Software Reviews

Scientific Computing and Modelling Software

25 March 20231 April 2023 chris

It is sometimes difficult to keep the website up to date with some of the software that I don’t use and so I was delighted

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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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Macinchem Blog Science Apps

Jazzy a Python library to calculate a set of atomic/molecular descriptors

22 March 20231 April 2023 chris

Just spotted a very interesting paper “Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules”  DOI.  Jazzy is a Python library that

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Macinchem Blog

UK-QSAR Spring 2023 meeting

20 March 20231 April 2023 chris

Thursday 20th April 2023 / 9:00 AM – 17:00 PM / Wellcome Genome Campus, Hinxton, Cambridgeshire The Spring UKQSAR & Cheminformatics Group Meeting will be

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Science Apps Software Reviews Spectroscopy

MOE 2012 Review

17 March 202322 October 2024 chris

MOE 2012.10 was recently released and I’ve now found time to have a look at it. After installation a couple of things are immediately apparent, a

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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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    @macinchem.bsky.social 1 day

    OpenADMET Blind Challenge: Predicting PXR Induction

    The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major...
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    @macinchem.bsky.social 3 days

    OpenFold3-preview

    OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind'sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the OpenFold consortium. This research...
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    @macinchem.bsky.social 5 days

    SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon

    ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style...

    https://macinchem.org/2026/03/14/score-mlx-distilled-chemeleon-molecular-fingerprints-on-apple-silicon/
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    @macinchem.bsky.social 6 days

    PDB reaches a quarter of a million structures

    The Protein Data Bank is an invaluable resource for protein structural information. As well as being a resource used by structural biologists, medicinal chemists and...

    https://macinchem.org/2026/03/12/pdb-reaches-a-quarter-of-a-million-structures/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

    Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no...

    https://macinchem.org/2026/03/11/mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/

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  • OpenADMET Blind Challenge: Predicting PXR Induction
  • OpenFold3-preview
  • SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon
  • PDB reaches a quarter of a million structures
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