Hi Egon, The reference for the lip_druglike descriptor is the original Lipinski paper. http://dx.doi.org/10.1016%2FS0169-409X%2800%2900129-0
Lezan's definition is the same as in MOE, so that's the descriptor I've been using. Patrik -------------------------------------------------------------------------- Patrik Rydberg, Post-doc, Ph.D. Biostructural Research Group Department of Medicinal Chemistry Faculty of Pharmaceutical Sciences University of Copenhagen DK-2100 Copenhagen http://www.farma.ku.dk/index.php/Patrik-Rydberg/5304/0/ > -----Original Message----- > From: Egon Willighagen [mailto:egon.willigha...@gmail.com] > Sent: den 4 december 2010 12:48 > To: p...@farma.ku.dk > Cc: cdk-user@lists.sourceforge.net; Lezan Hawizy > Subject: Re: [Cdk-user] PAPER: The SMARTCyp cytochrome P450 metabolism > prediction server > > cc:Lezan > > Hi Patrik, > > On Fri, Nov 26, 2010 at 12:31 PM, <p...@farma.ku.dk> wrote: > > The paper shows the web implementation of the SMARTCyp method as well > as > > improvements to the method. It uses the JChemPaint applet for > molecular > > drawing, and CDK for molecule input, SMARTS matching and perception > of > > topological information, as well as rendering of output. > > You write that "by extracting all molecules defined as drug-like > according to the lip_druglike descriptor in the MOE software > (Chemical Computing Group Inc., version 2007.09)" > > Do you have a reference for this 'lip_druglike' descriptor? > > Lezan has a descriptor ontology [0] that describes it as "One if and > only if lip_violation < 2 otherwise zero." > > That would be rather trivial to implement in the CDK. Patrik, is this > the descriptor you have been using? > > Egon > > 0.http://bitbucket.org/lh359/cml2rdf/src/a847c08d4cf3/src/test/resource > s/owlFiles/DescriptorOntology.owl > > -- > Dr E.L. Willighagen > Postdoctoral Research Associate > University of Cambridge > Homepage: http://egonw.github.com/ > LinkedIn: http://se.linkedin.com/in/egonw > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ What happens now with your Lotus Notes apps - do you make another costly upgrade, or settle for being marooned without product support? Time to move off Lotus Notes and onto the cloud with Force.com, apps are easier to build, use, and manage than apps on traditional platforms. Sign up for the Lotus Notes Migration Kit to learn more. http://p.sf.net/sfu/salesforce-d2d _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
