From owner-chemistry@ccl.net Tue May 10 11:18:01 2016 From: "Sofia Vasilakaki svasilak||chem.uoa.gr" To: CCL Subject: CCL: DataBases Message-Id: <-52190-160510110100-4141-zLrP9BhtLs7d5nt59tzycA.:.server.ccl.net> X-Original-From: "Sofia Vasilakaki" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8 Date: Tue, 10 May 2016 18:00:54 +0300 MIME-Version: 1.0 Sent to CCL by: "Sofia Vasilakaki" [svasilak]-[chem.uoa.gr] Dear all, 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...)? Thank you! Kind Regards, Sofia V.