From owner-chemistry@ccl.net Tue Nov 25 05:38:00 2008 From: "Alexander Kos software[a]akosgmbh.eu" To: CCL Subject: CCL: PDB: structures with approved drugs Message-Id: <-38170-081125051806-10514-8jiVtsqljuZtRc5Gs2Jbrw++server.ccl.net> X-Original-From: "Alexander Kos" Content-Language: de Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Date: Tue, 25 Nov 2008 10:46:04 +0100 MIME-Version: 1.0 Sent to CCL by: "Alexander Kos" [software()akosgmbh.eu] Dear Mr. Schmidt There is probably no databases with the details that you desire. = However, we sell for academia a package of databases that contains = Comprehensive Medicinal Chemistry. This includes most of the active = ingredients of drugs on the market. The Drug Data Report database = contains most compounds that are under investigation. In both databases = you have 2D structures, biological activities and additional data. The = in-house version contain also the Corina generated 3D structures. With = the Isentris front end you can use a conformationally flexible 3D = search, that allows to search over all conformations, even though only = one conformation is stored in the database. With best regards, Alexander Kos AKos Consulting & Solutions Deutschland GmbH (AKos GmbH) Dr. Alexander Kos Austr. 26 D-79585 Steinen Germany Phone: +49 7627 970068 Fax: +49 7627 970067=20 Fax (to mail): +49 1805 744743 8318 Mobile +49 171 526 9392 E-mail: software|a|akosgmbh.eu Homepage: www.akosgmbh.de Registered at Amtsgericht Freiburg HRB 700872, Ust-ID DE253131617, = General Manager: Greta Auf der Maur, Alexander Kos Authorized agent for Symyx Technologies, Inc. (www.symyx.com), DIMENSION = 5, Ltd. (www.miner3d.com), CompuDrug International (www.compudrug.com), = Molecular Networks GmbH (www.mol-net.de), and others. -----Original Message----- > From: owner-chemistry+software=3D=3Dakosgmbh.eu|a|ccl.net = [mailto:owner-chemistry+software=3D=3Dakosgmbh.eu|a|ccl.net] On Behalf Of = Peter Schmidtke pschmidtke*|*mmb.pcb.ub.es Sent: Montag, 24. November 2008 23:27 To: Kos, Alexander J. Subject: CCL: PDB: structures with approved drugs Sent to CCL by: Peter Schmidtke [pschmidtke%x%mmb.pcb.ub.es] Dear CCLers, I have certainly a standard question that might appear often. Anyway, I would like to know if there is a comprehensive list of approved and marketed drugs with a corresponding PDB structure with the drug actually inside? The Drugbank only provides information about the targets, but = not this detail. Thanks in advance. Best regards. --=20 Peter Schmidtke ---------------------- PhD Student at the Molecular Modeling and Bioinformatics Group Dep. Physical Chemistry Faculty of Pharmacy University of Barcelona -=3Dhis is automatically added to each message by the mailing script =3Dhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt