Screening Hits - Drug Discovery Digest

Prostate Cancer Screening Hits the Streets With the 'Man Van'

Drugs.com

FEBRUARY 18, 2025

18, 2025 -- A mobile "Man Van" screening program detected dozens of prostate cancer cases in disadvantaged neighborhoods of London, researchers report. TUESDAY, Feb. A team led by Dr. Masood Moghul of Royal Marsden Hospital in London reported its.

Screening Hits

Screening Hits Hospitals Research

Clustering Fragment Screening Hits With a Self-Organizing Map

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 (..)

Fragment Screening

Fragment Screening Screening Hits

Advancements in hit identification for membrane protein drug discovery

Drug Target Review

APRIL 7, 2025

Advancements in screening technologies for small-molecule drug discovery including cellular assays, computational screening, and biophysics-based methods enhanced by structural biology breakthroughs have improved screening hit rates and facilitated the identification of drug candidates for previously undruggable targets.

Fragment Screening

Fragment Screening Drugs Biophysical Assays Small Molecule

Biophysics

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.

Biophysical Assays

Biophysical Assays Screening Hits Assay Development Fragment Screening

What Do Molecules That Look LIke This Tend To Do?

Practical Cheminformatics

OCTOBER 31, 2020

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?".

Screening Hits

Screening Hits Bioinformatics Packaging

Target-directed cancer: protein-ligand interactions

Drug Target Review

NOVEMBER 1, 2023

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.

Fragment Screening

Fragment Screening Biochemical Assays Small Molecule Biophysical Assays

AI-based drug design?

Molecular Design

JULY 18, 2023

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.

Drugs

Drugs Screening Hits

Assessment of chemical probes

Molecular Design

JANUARY 2, 2023

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.

Screening Hits

How to Get Drugs Into the Brain

Drug Hunter

AUGUST 21, 2023

A) Progression of a Novartis HAT program from a screening hit to brain-penetrant leads. This program started from an HTS screen of 3M compounds, resulting in a singleton hit (Figure 17). Figure 18. B) Results from a computational model of brain-penetration correlated well with actual K p ’s across the series.

Drugs

Drugs Disease Targeted Protein Degradation Screening Hits

We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

AUGUST 3, 2023

It is quite a bit more potent than the values one finds with screening hits, which typically have IC50s in the single to double-digit µM range. Molecules with IC50 values less than 200nM are considered active, and molecules with IC50 values greater than or equal to 200nM are considered inactive.

Drugs

Drugs Biochemical Assays Metabolic Stability Screening Hits

Pathogen data in ChEMBL

The ChEMBL-og

SEPTEMBER 1, 2021

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.

Cell Based Assays

Cell Based Assays Screening Hits Small Molecule Virus

A PAINful itch

Molecular Design

OCTOBER 14, 2018

The distinction between Type 1 and and Type 2 behaviors is an important and useful one to make from the perspective of drug discovery scientists who are making decisions as to which screening hits to take forward.

Screening Hits

Screening Hits FDA Approval Drugs FDA

Blocking C-terminal processing of KRAS4b via a direct covalent attack on the CaaX-box cysteine

Covalent Modifiers

MAY 16, 2025

We translated this concept to the discovery and development of disulfide tethering screen hits into irreversible covalent modifiers of C185. Small molecule covalent modification of C185 would block any form of prenylation and subsequently inhibit attachment of KRAS4b to the cell membrane, blocking its biological activity.

Small Molecule

Small Molecule Screening Hits

Drug Discovery Digest

Prostate Cancer Screening Hits the Streets With the 'Man Van'

Clustering Fragment Screening Hits With a Self-Organizing Map

Trending Sources

Advancements in hit identification for membrane protein drug discovery

Biophysics

What Do Molecules That Look LIke This Tend To Do?

Target-directed cancer: protein-ligand interactions

AI-based drug design?

Assessment of chemical probes

How to Get Drugs Into the Brain

We Need Better Benchmarks for Machine Learning in Drug Discovery

Pathogen data in ChEMBL

A PAINful itch

Blocking C-terminal processing of KRAS4b via a direct covalent attack on the CaaX-box cysteine

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