Enamine ligand subset downloads?

#1

Hi,

I am wondering if there is a way to grab tranches from your prepared Enamine database aside from the variables specified. For example, Enamine has ‘Diverse’ and ‘Lead-like compound’ subsets available (https://enamine.net/library-synthesis/real-compounds/real-compound-libraries), but they’re not ready to dock like the ligands from your database (https://virtual-flow.org/real-library).

Thanks,
Chris

#2

Hi Chris,

Thanks for the request! Preparation of such versions of these libraries currently in progress and will be available soon at https://enamine.net.

Regards,
Yehor

#3

Thanks Yehor,

This is great!
At present, it doesn’t seem like there is a way to ascertain specific ligands from your database (https://virtual-flow.org/real-library) aside from tranches. Is this true? Or is there a way to identify specific compounds to grab them from the pre-prepared library through a different search method?

Thanks,
Chris

#4

Hello Chris,

Please, mail to ysmoroz@enamine.net (Yurii Moroz) for additional information.

Regards,
Yehor

#5

Screening is one matter https://www.youtube.com/watch?v=x5j3xZRtA1E
proction and at scale if biologically relevant (activity/toxicity synthesis beyond in silico etc ) is hard the https://www.biosolveit.de/REALSpaceNavigator/ should be free (at least be available for CoVid-19 research)