Practical Cheminformatics

MARCH 28, 2022

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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Fragment Screening Screening Hits 52

Drug Discovery Today

NOVEMBER 11, 2020

Integrated lead optimisation to advance APEIRON’s Cbl-b inhibitor development programme APN431; Inhibitors discovered at Domainex via virtual and fragment screening

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Fragment Screening Therapies Drugs 100

Drug Target Review

NOVEMBER 1, 2023

In terms of compound libraries, we have a high-throughput screening library of about 200,000 ligands. For fragment screening, which are much smaller compounds, we have a library of about 3000 fragments. We can screen with many different formats and modalities.

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Fragment Screening Biochemical Assays Small Molecule Biophysical Assays 96

Practical Cheminformatics

AUGUST 21, 2021

Adding Chemical Structures to a Recent COVID-19 Drug Repurposing Dataset Filtering Chemical Libraries Data Visualization / Plotting A Collection of Things I Frequently Forget How To Do With Seaborn Scatterplots Interactive Plots with Chemical Structures Visualizing Chemical Space Plotting Distributions Molecular Modeling Exploring the SARS-CoV-2 Main (..)

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Fragment Screening Science Drugs 40

Covalent Modifiers

MARCH 19, 2024

Herein, we describe a covalent fragment screen that identified the chloroacetohydrazide scaffold as a covalent UCHL1 inhibitor. Subsequent optimization provided an improved fragment with single-digit micromolar potency against UCHL1 and selectivity over the closely related UCHL3.

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Fragment Screening Disease Treatment 70

Sygnature Discovery

APRIL 26, 2022

Their world-class expertise in protein crystallography will enhance our fragment screening and analysis activities, as well as our structure-based drug design work.” Mark Abbott, CEO of Peak Proteins, commented: “We have always valued Sygnature Discovery’s support and are now really pleased to be joining them.

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Fragment Screening Protein Production Protein Expression Production 52

Molecular Design

JANUARY 12, 2021

In the fourth of his rules for air fighting , ‘Sailor’ Malan (readers may also be interested in his insights into fragment screening library design ) asserts that “height gives you the initiative” which can be adapted for drug design as “affinity gives you the initiative”.

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Fragment Screening Treatment Nurses Doctors 52