From owner-chemistry ":at:" ccl.net Tue Jul 24 09:28:01 2007 From: "Mazen Ahmad mazen2010{=}googlemail.com" To: CCL Subject: CCL: Where to find FDA drug database Message-Id: <-34788-070721194127-27859-0X5ofbA/di9P722Br2ihdw : server.ccl.net> X-Original-From: "Mazen Ahmad" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 22 Jul 2007 00:45:58 +0200 MIME-Version: 1.0 Sent to CCL by: "Mazen Ahmad" [mazen2010*|*googlemail.com] Hi all, Maybe youmean this data. http://www.fda.gov/cder/Offices/OPS_IO/MRTD.htm Regards Mazen Ahmad On 7/13/07, Rick Venable venabler|nhlbi.nih.gov wrote: > > There are ca. 21,000 formulations in the "orange book"; a given drug > substance will have many formulations (different dosages, tablet vs. caplet, > single-use vs. multi-use vials, etc.). One of the earlier posts (included > below) indicated that these 21,000 formulations represent ca. 1300-1400 drug > substances, comparable in number and scope to those listed in DrugBank. > > -- > Rick Venable 29/500 > Membrane Biophysics Section > NIH/NHLBI Lab. of Computational Biology > Bethesda, MD 20892-8014 U.S.A. > (301) 496-1905 venabler AT nhlbi*nih*gov > > > > On 7/13/07 11:33 AM, "HarryBGottlieb#comcast.net" > wrote: > > A recent overview of DrugBank by John Proudfoot appeared in CHEMISTRY > International, May-June 2007, page 24. He wrote that, "This free resource > pulls together a surprisingly comprehensive amount of information on drugs > and drug targets and contains data on over 1 000 marketed and over 3 000 > additional experimental drug substances." That is about the size of the > Comprehensive Medicinal Chemistry 3D (CMC3D) database that I was familiar > with from MDL in the early-mid 1990's. > > I'd also guess that "pieces of information" exceeds the count of "drugs" in > the other source. > > Best, > Harry Gottlieb > > > -------------- Original message -------------- > > From: "Yuan Zhao ccl|-|mail.sioc.ac.cn" > > > > > Sent to CCL by: "Yuan Zhao" [ccl ~~ mail.sioc.ac.cn] > > Thanks! > > I've downloaded the database in DrugBank. It contains 1066 molecules in > the > > sdf file, of which 11 are blank molecules and 10 contain '*' in atomic > > name. However, I searched in google and found a software named as > "Synapse > > EMR Express SERVER" which seemed to be able to download and install FDA > > drug database. It imported about 21000 pieces of infomation but I could > not > > find them. Does it mean that there are over 21000 drugs in FDA database? > If > > it is the truth, the molecules in DrugBank seem too few to summarize the > > property of FDA database. > > > > Steven > > ======================================= > > CCL: Where to find FDA drug database > > Sent to CCL by: [DSprous*redpointbio.com] > > In reply to "Yuan Zhao" [ccl=-=mail.sioc.ac.cn] query summarized as: > > > > "I wonder how many drugs FDA have approved till now or this year?" > > > > To my knowledge: > > > > The FDA Orange Book (http://www.fda.gov/cder/ob/) is closest publicly > > available answer to this question. It is a list of approved drug > > formulations and does not have structures. Further, since it is a list > > of approved formulations, children's motrin is distinct from adult > > strength which is different from extra strength. The FDA apparently > > simply does not seem to be interested in an actual molecular database of > > approved active ingredients. You would need to download a copy of the > > list, develop a script to generate a unique list of active ingredients ! > > ; and then use something like LexiChem to convert the chemical and trade > > names to SMILES. This gives one about 1300 to 1400 compounds. > > > > An alternative which is easier to work with is the DrugBank > > (http://redpoll.pharmacy.ualberta.ca/drugbank/) datasets > maintained by > > Wishart [University of Alberta]. This too is a list of ~1300 to 1400 > > compounds. > > > > If anyone knows better public sources, please post. > > > > Dennis G. Sprous, PhD > > Chemoinformatics/Computational Chemistry > > RedPointBio Inc. > > 7 Graphics Drive Ewing NJ 08628 > > 609-637-9700 > > -----Original Message----- > > > From: owner-chemistry],[ccl.net > [mailto:owner-chemistry],[ccl.net] > > Sent: Wednesday, July 11, 2007 10:40 AM > > To: Dennis Sprous > > Subject: CCL: Where to find FDA drug database > > > > > > Sent to CCL by: "Yuan Zhao" [ccl=-=mail.sioc.ac.cn] > > Hi a! ll, > > > > I wonder how many drugs FDA have approved till now or this year. > > If possible, where can I download the FDA drug database in sd, mol > > or other chemical formats? Does anyone know how many drugs in FDA > > are fit for Lipinski rule of five? Any clue will be appreciate. >