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 (..)

Fragment Screening 40

Fragment Screening Science Drugs 40

Sygnature Discovery

SEPTEMBER 12, 2024

Cryo-EM Expert microscopists in house and access to high end microscopes for screening and high resolution data collection (Glacios, Tecnai, Titan Krios). Fragment Based Drug Discovery Crystallographic fragment screening using a high solubility curated fragment library devoid of soluble aggregates.

Fragment Screening 52

Fragment Screening RNA Protein Production DNA 52

Molecular Design

MAY 26, 2020

A crystallographic fragment screen has been run against SARS-CoV-2 and a number of electrophilic fragments were screened using mass spectroscopy. These two screens serve as a launch pad for the COVID Moonshot which looks interesting (although I’d suggest easing off a bit on the propaganda).

Fragment Screening 52

Fragment Screening Drugs 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

Dark Matter Blog

APRIL 4, 2023

We sampled several screening platforms in the course of our efforts, including fragment screening using ligand-observed nuclear magnetic resonance (NMR), DNA-encoded libraries (DEL), and SEC-MS. Each of these platforms is thoroughly vetted in protein world, but using them on RNA can yield surprising results.

Small Molecule 52

Small Molecule RNA Fragment Screening DNA 52

Molecular Design

JULY 18, 2020

It’s also worth mentioning that fragment screens have been run against SARS-CoV-2 Nsp3 macrodomain at UCSF and Diamond since there are no known inhibitors for this target.

Biochemical Assays 52

Biochemical Assays Fragment Screening Pharmacokinetics Drugs 52

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 40

Sygnature Discovery

JUNE 17, 2024

Small Molecule Binding Assays · Fragment Screening · HTS Hit Validation · Virtual Screen Hit Confirmation · DEL Screening Hit Validation · Affinity/Kinetic Determination (lead identification/lead optimisation) 2. Nucleic Acid Targets: Focusing on specific interactions and functions.

Biophysical Assays 52

Biophysical Assays Screening Hits Assay Development Fragment Screening 52

Sygnature Discovery

JUNE 17, 2024

Our in-house team of NMR experts specialises in ligand binding experiments using proton or fluorine NMR, particularly effective for small molecule-biomolecule binding assays and fragment screening, where it excels in detecting mM affinity binders.

Small Molecule 52

Small Molecule Fragment Screening DNA Science 52

PerkinElmer

JUNE 3, 2022

The second virtual screen focused on optimization of a hit from a previous crystallographic fragment screen. Fragment-to-lead optimization was guided by searches in a library of millions of compounds combined with docking screens to select the best candidate.

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Fragment Screening Clinical Trials Vaccine Pharmacokinetics 52

Molecular Design

AUGUST 2, 2020

Paramin panorama Crystallographic fragment screens have been run recently against the main protease (at Diamond ) and the Nsp3 macrodomain (at UCSF and Diamond ) of SARS-Cov-2 and I thought that it might be of interest to take a closer look at why we screen fragments.

Fragment Screening 40

Fragment Screening Computational Chemistry Engineering Drugs 40

Covalent Modifiers

DECEMBER 3, 2024

Screening covalent fragments against purified protein targets reduces the demands on the mass spectrometer with respect to absolute throughput, detection limit, and dynamic range.

Fragment Screening 147

Fragment Screening Compound Screening Small Molecule Drugs 147

Covalent Modifiers

DECEMBER 27, 2024

Previously, covalent fragment screens yielded potent and selective compounds for individual kinases such as ERK1/2 but have not been applied to the broader kinome. Furthermore, many of the accessible cysteine positions have not been addressed so far.

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Fragment Screening Drugs 162

Covalent Modifiers

JANUARY 9, 2025

Overall, we demonstrate that focused covalent fragment screening can be used to rapidly identify highly potent and selective electrophiles targeting bacterial serine hydrolases. This approach could be applied to other classes of lipid hydrolases in diverse pathogens or higher eukaryotes.

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Fragment Screening Regulations Research 147