From owner-chemistry ":at:" ccl.net Thu Aug 11 07:31:00 2011 From: "Vladimir Chupakhin chupvl[A]gmail.com" To: CCL Subject: CCL: models to predict small molecule fluorescence, publications? Message-Id: <-45241-110810132240-11580-APXAUPT2ISiNCRvfz8GO2A]*[server.ccl.net> X-Original-From: Vladimir Chupakhin Content-Type: multipart/alternative; boundary=000e0cd48ebe90c1ab04aa29ec32 Date: Wed, 10 Aug 2011 19:22:06 +0200 MIME-Version: 1.0 Sent to CCL by: Vladimir Chupakhin [chupvl|,|gmail.com] --000e0cd48ebe90c1ab04aa29ec32 Content-Type: text/plain; charset=UTF-8 Hello, try to search smthing like bodipy + fluorescence + prediction. But to my knowledge the fluorescence prediction is quit a task even with QM gives poor results. Using chemoinformatics (QSPR) you can gain the good models with similar compounds, but probably will totally fail with external test sets of noncongeneric compounds. *Vladimir Chupakhin*, *Postdoc at joint project between* *Chemoinformatics laboratory and* *Structural Chemogenomics group* *University of Strasbourg, Strasbourg, France* * * On Wed, Aug 10, 2011 at 6:03 PM, James Thomas Metz James.Metz^_^Abbott.com < owner-chemistry\a/ccl.net> wrote: > > Sent to CCL by: "James Thomas Metz" [James.Metz+/-Abbott.com] > CCL, > > Can someone direct me to any publications describing models to predict > small molecule fluorescence using cheminformatics-type approaches i.e., > pattern recognition of aromatic rings or substructures which have a high > probability > of fluorescence. > > I am trying to avoid QM or semi-empirical approaches, if possible. > > Alternatively, if someone is aware of databases of compounds which have > been > tested for fluorescence and contain positives and negatives that would be > excellent. I have access to software that would allow me to construct > in-house > models given enough quality data. > > Thank you. > > Regards, > Jim Metz > Abbott Laboratories> > > --000e0cd48ebe90c1ab04aa29ec32 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello,

try to search smthing like bodipy + fl= uorescence + prediction. But to my=C2=A0knowledge=C2=A0the=C2=A0fluorescenc= e prediction is quit a task even with QM gives poor results. Using chemoinf= ormatics (QSPR) you can gain the good models with similar compounds, but pr= obably will totally fail with external test sets of noncongeneric compounds= .
Vladimir Chupakhin,
Postdoc at joint project = between
Chemoinformatics laboratory and
S= tructural Chemogenomics group
University of Strasbourg, Strasbourg, France

<= /i>



On Wed, Aug 10, 2011 at 6:03 PM, James T= homas Metz James.Metz^_^Abbott.com <owner-chemistry\a/ccl.net> wrote:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex;">
Sent to CCL by: "James Thomas Metz" [James.Metz+/-Abbott.com]
CCL,

Can someone direct me to any publications describing models to predict smal= l molecule fluorescence using cheminformatics-type approaches i.e., pattern= recognition of aromatic rings or substructures which have a high probabili= ty
of fluorescence.

I am trying to avoid QM or semi-empirical approaches, if possible.

Alternatively, if someone is aware of databases of compounds which have bee= n
tested for fluorescence and contain positives and negatives that would be e= xcellent. =C2=A0I have access to software that would allow me to construct = in-house
models given enough quality data.

Thank you.

Regards,
Jim Metz
Abbott Laboratories



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