From owner-chemistry@ccl.net Fri May 13 10:16:01 2016 From: "Gerard Pujadas gerard.pujadas-.-gmail.com" To: CCL Subject: CCL: DataBases Message-Id: <-52198-160513101505-28912-zHO1+AGUTyOSdtW4U5w2Xg#,#server.ccl.net> X-Original-From: Gerard Pujadas Content-Type: multipart/alternative; boundary=001a11431a642ab5810532b9e607 Date: Fri, 13 May 2016 16:14:55 +0200 MIME-Version: 1.0 Sent to CCL by: Gerard Pujadas [gerard.pujadas/./gmail.com] --001a11431a642ab5810532b9e607 Content-Type: text/plain; charset=UTF-8 Dear Sofia, the Tradicional Chinese Medicine database can be of interest for you. Please, download going here . Check also: http://chimiotheque-nationale.cn.cnrs.fr/ https://simtk.org/projects/sweetlead http://pkuxxj.pku.edu.cn/CVDHD/index.php http://pkuxxj.pku.edu.cn/UNPD/ http://foodb.ca/ https://sancdb.rubi.ru.ac.za/ Hope this helps Best Gerard 2016-05-10 17:00 GMT+02:00 Sofia Vasilakaki svasilak||chem.uoa.gr < owner-chemistry*_*ccl.net>: > > 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.> > > -- Gerard Pujadas (PubMed publication list ) Cheminformatics & Nutrition Research Group http://orcid.org/0000-0003-2598-8089 Head of Biochemistry and Biotechnology Department phone +34 977 55 (9565) // skype account: gerard_pujadas Office 106, Building N4, Campus Sescelades Universitat Rovira i Virgili Tarragona, Catalonia --001a11431a642ab5810532b9e607 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Gerard

2016-05-10 17:00 GMT+02:00 Sofia Vasilakaki svasilak||chem.uoa.gr <owner-chemistry*_*ccl.net<= /a>>:

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.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY*_*ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST*_*ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_un= sub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/ins= tructions/





--
http://orcid.org/0000-0003-25= 98-8089
Head of Biochemistry and Biotechnology= Department
phone +34 977 55 (9565) <= /font>// skype account: gerard_pujadas
Office 106, Building N4, Campus S= escelades
Universitat Rovira i Virgili
Tarragona, Catalonia
--001a11431a642ab5810532b9e607--