openmolecules.org Forum: Functionality » Generating evolutionary library

Home » DataWarrior » Functionality » Generating evolutionary library (Generating evolutionary library of 1M compounds)

Show: Today's Messages :: Polls :: Message Navigator

Generating evolutionary library [message #2241]

Wed, 17 July 2024 11:12

sublimeuser
Messages: 6
Registered: June 2021

Junior Member

Hello, everyone!

Would like to ask your advice on the following aspect: my aim is to generate a evolutionary library based on a starting compounds where at the end I will have roughly 1 million resulting compounds.

I want to use different fitness criteria (logP, logS and so on) while possibly protecting a certain portion of the parent compound that is known to be involved in binding.

Any suggestions on how I can convince DW to generate a more or less strict number of compounds using the Build Evolutionary Library functionality?

Many thanks!

sublime

Report message to a moderator

[Message index]

		Generating evolutionary library By: sublimeuser on Wed, 17 July 2024 11:12
		Re: Generating evolutionary library By: thomas on Mon, 22 July 2024 16:45

Previous Topic:	Comparing two databases by merging
Next Topic:	Embedding credentials

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri May 08 17:04:24 CEST 2026

Total time taken to generate the page: 0.00584 seconds