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Using DILIpred

2 March 2025 chris

Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Software Reviews

Looking at TabPFN

6 February 202517 February 2025 chris

TabPFN is a foundation model  trained on around 130,000,000 synthetically generated datasets that mimic “real world” tabular data. These datasets sampled dataset size and number

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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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Reviews Science Apps Software Reviews

A review of FAst MEtabolizer 2 (FAME2)

11 March 202325 May 2023 chris

Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues

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Reviews Science Apps Software Reviews

A review of FAst MEtabolizer (FAME)

11 March 20237 May 2023 chris

Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues

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Reviews Science Apps Software Reviews

A quick look at CypReact

11 March 202311 May 2023 chris

A recent publication described CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes DOI. There are a number of tools that

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Hints and Tutorials Vortex Scripts

A Vortex script to calculate the Blood-Brain Barrier (BBB) SCORE

11 March 20234 January 2024 chris

A recent publication described “The Blood–Brain Barrier (BBB) Score” DOI a scoring function to determine the likelihood of a molecule being brain penetrant. The blood–brain barrier (BBB)

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Hints and Tutorials Vortex Scripts

Vortex script to predict sites of metabolism

11 March 20235 May 2023 chris

It is really useful to have two sites of metabolism tools available that use contrasting methodologies, FAME 2 using curated dataset of experimentally determined metabolism

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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

Don't forget to register for the BMCS New approaches to the treatment of Parkinson's meeting ❗

📅 12th November 2025
📍 Burlington House, London
❗ Abstract submission deadline - 5th September 2025

In the dynamic field of drug discovery, the search for new treatments for…

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Avatar Chris Swain @macinchem ·
9 Jun

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025

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Avatar Chris Swain @macinchem ·
8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

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