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 52

Fragment Screening Screening Hits 52

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 52

Biophysical Assays Screening Hits Assay Development Fragment Screening 52

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 96

Fragment Screening Biochemical Assays Small Molecule Biophysical Assays 96

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 40

Screening Hits Bioinformatics Packaging 40

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 40

Screening Hits 40

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 88

Drugs Screening Hits 88

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 52

Cell Based Assays Screening Hits Small Molecule Virus 52