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Clustering Fragment Screening Hits With a Self-Organizing Map

Practical Cheminformatics

Clustering Fragment Screening Hits With a Self-Organizing Map (SOM) In a paper, " Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking ", published last year by scientists from UCSF and the Diamond Light Source, the authors reported more than 200 structures of fragments bound (..)

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Research partners will target neurodegenerative disease

Drug Discovery World

X-Chem provides services to pharmaceutical and biotech companies for screening, hit validation and lead optimisation. “The combination of Sironax’s deep scientific knowledge and our leading DEL platform will help drive the discovery of new therapeutics that will help patients.” .

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Target-directed cancer: protein-ligand interactions  

Drug Target Review

So that is a wide range of techniques to look at the protein-ligand interactions, all with the aim to guide the optimisation of our first screening hits to potent inhibitors that hopefully are cell-active at some point.

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What Do Molecules That Look LIke This Tend To Do?

Practical Cheminformatics

In this post, we'll take a look at how we can use an Open Source Python library to search the ChEMBL database and investigate the biology associated with compounds similar to a screening hit. Introduction A question that invariably comes up when examing screening hits is "what do molecules that look like this tend to do?".

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Assessment of chemical probes

Molecular Design

First, structural alerts derived from analysis of screening hits (defined as responses that exceed a threshold when assayed at a particular concentration) are not necessarily useful for assessing higher affinity compounds for which concentration responses have been determined.

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AI-based drug design?

Molecular Design

It’s not generally possible to design a drug from screening output alone and to attempt to do so would be the equivalent of taking a shot at goal from the centre spot. Just as the midfielders try move the ball closer to the opposition goal, the hit-to-lead team use the screening hits as starting points for design of higher affinity compounds.

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Pathogen data in ChEMBL

The ChEMBL-og

CO-ADD is an open-access, not-for-profit initiative whereby compounds provided by researchers and industry scientists are screened against a clinically relevant panel of bacteria and fungi. Since CO-ADD may re-screen hits against resistant bacterial strains or in cytotoxicity assays, more comprehensive data is available for some compounds.