openmolecules.org

 
Home » DataWarrior » Cheminformatics » Dealing with multiple "0% inhibition" results in HTS tests
Re: Dealing with multiple "0% inhibition" results in HTS tests [message #1667 is a reply to message #1603] Tue, 12 July 2022 07:14 Go to previous messageGo to previous message
sansun is currently offline  sansun
Messages: 50
Registered: April 2019
Member
Hi

There are many ways by which you can use the structural information of inactive compounds in medicinal chemistry. You can use these molecules to validate your computational models, e.g. QSAR, pharmacophore, docking protocol, machine learning models etc.

e.g. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3438292/

Your model should be able to pick up active molecules while discard inactive ones.

You can also compare physicochemical properties of inactive and active molecules and find out the chemical space in which the probability of finding active molecules may increase for a particular target.

e.g. https://pubs.acs.org/doi/full/10.1021/acsomega.1c00104

I hope it helps!

SS

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Previous Topic: t-SNE
Next Topic: Metrics to use for UMAP analysis with SkelSpheres descriptor
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Fri Apr 04 06:07:29 CEST 2025

Total time taken to generate the page: 0.03698 seconds
openmolecules.org