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This is post regarding linking molecules using Difflinker and RDkit
https://practicalcheminformatics.blogspot.com/2024/05/generative-molecular-design-isnt-as.html
https://github.com/PatWalters/pra…
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Please see below for details of today's Zoom meeting discussing updates around the SARS-CoV-2 nsp13 helicase fragment-based drug discovery project for site 3.
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Hi all (@edwintse @TomkUCL) we need another **Nsp13 biophysical assay** for the compounds we're making. We know of fragment soaking at Diamond, though currently the throughput is quite low. We know of…
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**Background:** To address the need for new antibiotics, we have taken a fragment-based approach to discover hits against the Mur family of ligases, a target class which has been [validated ](https://…
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**In broad terms, what are you trying to do?**
The [Diamond Light Source XChem facility provides a fragment screening service](https://www.diamond.ac.uk/Instruments/Mx/Fragment-Screening.html) for …
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[We ignore the disaster in the antibiotics market at our peril](https://www.ft.com/content/4da1c6e4-603d-11e9-9300-0becfc937c37) Financial Times article on economics of Antibiotic Research.
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Bio activity results from the last batch of compounds #26 revealed new potent molecule OSM-525 (IC50= 86nM) that posses indole fragment on the right hand side. Looking through available boronic acids…
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**Meeting Zoom link:** https://ucl.zoom.us/j/99880132263
**Topic:** Nsp13 Monthly Meeting UCL/UNC/Astex.
**Time:** Apr 4, 2022 05:00 PM London (BST), UNC 12:00 noon.
**Chair:** Tom Knight
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Here we will accept molecule design suggestions from the public (provided a score below -5.2 kcal/mol) to see if any improved Vina binding scores can be found at the C-terminus-B pocket.
A three-p…
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Hi everyone,
I’m Sarah and a second year PhD student at the Griffith Institute of Drug Discovery. My project focuses on different proteins that are interesting targets for fragment screening using …