- From: "Sofia Vasilakaki"
- Subject: CCL: DataBases
- Date: Tue, 10 May 2016 18:00:54 +0300
Sent to CCL by: "Sofia Vasilakaki" [svasilak]-[chem.uoa.gr]
I would like to use a database of natural compounds from medicinal herbs
and plans in order to perform substructure search or virtual screening. I
have found some (super natural, gnps.ucsd.edu, nubbe.iq.unesp.br) but not
enough info about each compound and no mol2 files available for download.
I would appreciate it if you could share any links for similar databases.
Also, could you suggest software tools like these in OpenEye and Maestro
packages, for performing calculations of structures properties (pKa, rule
of 5, ADME...)?