In response to Suzanne Sirois' question, allow me to suggest some references
(some old, some new) to the problem of censored biological data, e.g. data
where for some compounds the observation is simply ED50>x, where x is a
known quantity:
Borth, D.M. and Dekeyser, M.A. Some novel statistical aspects of the design
and analysis of Quantitative Structure Activity Relationship studies. In
Scientific Computing and Automation (Europe) 1990, Edited by E.J.
Karjalainen, Elsevier Science Publishers B.V. Amsterdam (1990).
Dekeyser, M.A., Borth, D.M., Moore, R.C. and Mishra, A. Quantitative
Structure-Activity Relationships in Acaricidal
4H-1,3,4-Oxadiazin-5(6H)-ones. J. Agric. Food Chem, 39, 374-379 (1991).
Borth, D.M., Optimal Experimental Designs for (Possibly) Censored Data.
Chemometrics and Intelligent Laboratory Systems, 32, 25-35 (1996).
Borth, D.M and Wilhelm, M.S., Confidence limits for normal type I censored
regression. Chemometrics and Intelligent Laboratory Systems, 63, 117-128
(2002).
The examples in these references all involve classical QSAR, but we have
used the principles of censored data regression more generally, for example
using regression on principle components with cross validation, etc.
For anyone wanting reliable confidence limits, I recommend the most recent
paper.
Of course, as with any statistical technique you must use care and common
sense. In some cases, the censored values may be statistical outliers, but
this is by no means necessarily so.
Best regards
David Borth
Crompton Co./Cie
David_Borth ~ cromptoncorp.com
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Today's Topics:
1. FW: Information (han_waterbeemd===sandwich.pfizer.com)
2. Re: Modeling biological data (yvonne.c.martin- -abbott.com)
3. New ADMET Predictors (ADMET Predictors-chemsilico)
--__--__--
Message: 1
From: han_waterbeemd%a%sandwich.pfizer.com
To: qsar_society!^!accelrys.com
Date: Mon, 10 Feb 2003 09:10:05 -0000
Subject: QSAR - FW: Information
Reply-To: qsar_society]~[accelrys.com
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Can anybody help on this topic?
Han
-----Original Message-----
From: Irwan Ruslan [mailto:ta_irwan++yahoo.com]
Sent: 09 February 2003 13:54
To: Van de Waterbeemd, Han
Subject: Information
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Yogyakarta,09 Feb 2003
Dear Sir,
First of all I would like to introduce myself. I am a SI degree student of
Chemistry Department of Gadjah Mada University, now I am writing a
graduating paper.
I am most interested with your research about "The QSAR" or things dealing
with those especially "The QSAR of Pyrrole Insecticides". In accordance with
this I wonder if you could help me to send me a fully equipped article, 3D
molecule structure design and things concerning to your
research/publications especially "Pyrrole Insecticides". You will appreciate
that my knowledge is limited, and I need the expertise of someone who has
background knowledge about it.
I would be most grateful if you could be my advisor in studying "The QSAR of
Pyrrole Insecticides".
Could you let me know at your earliest convenience about this to my e-mail
address or college below.
I look forward to hearing from you.
Yours faithfully,
Irwan Ruslan (S1)
Chemistry Department, Faculty of Science
Gadjah Mada University
PO BOX BLS 21 North Sekip
Yogyakarta, Indonesia 55281
E-mail: ta_irwan^^yahoo.com <mailto:ta_irwan\a/yahoo.com>
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<BODY>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=204220909-10022003>Can
anybody help on this topic?</SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=204220909-10022003></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=204220909-10022003>Han</SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=204220909-10022003></SPAN></FONT> </DIV>
<DIV class=OutlookMessageHeader dir=ltr align=left><FONT face=Tahoma
size=2>-----Original Message-----<BR><B>From:</B> Irwan Ruslan
[mailto:ta_irwan|-|yahoo.com]<BR><B>Sent:</B> 09 February 2003
13:54<BR><B>To:</B>
Van de Waterbeemd, Han<BR><B>Subject:</B>
Information<BR><BR></FONT></DIV><CODE><FONT
size=3>----------------------------------------------------------------<BR>T
his
message and any attachment has been virus checked by<BR>Pfizer Corporate
Information Technology,
Sandwich.<BR>---------------------------------------------------------------
-<BR><BR></FONT></CODE>
<P>Yogyakarta,09 Feb 2003</P>
<P> Dear Sir,</P>
<P> First of all I would like to introduce myself. I am a SI degree
student
of Chemistry Department of Gadjah Mada University, now I am writing a
graduating
paper.</P>
<P>I am most interested with your research about "The QSAR" or things
dealing
with those especially "The QSAR of Pyrrole Insecticides". In accordance with
this I wonder if you could help me to send me a fully equipped article, 3D
molecule structure design and things concerning to your
research/publications
especially "Pyrrole Insecticides". You will appreciate that my knowledge is
limited, and I need the expertise of someone who has background knowledge
about
it.<BR>I would be most grateful if you could be my advisor in studying "The
QSAR
of Pyrrole Insecticides".<BR>Could you let me know at your earliest
convenience
about this to my e-mail address or college below.<BR>I look forward to
hearing
from you.</P>
<P>Yours faithfully,</P>
<P>Irwan Ruslan (S1)<BR>Chemistry Department, Faculty of Science<BR>Gadjah
Mada
University<BR>PO BOX BLS 21 North Sekip<BR>Yogyakarta, Indonesia
55281<BR>E-mail: <A
href="mailto:ta_irwan/./yahoo.com">ta_irwan|*|yahoo.com</A><BR></P>
<P><BR>
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Message: 2
To: qsar_society[A]accelrys.com
Subject: Re: QSAR - Modeling biological data
From: yvonne.c.martin!A!abbott.com
Date: Mon, 10 Feb 2003 11:10:08 -0600
Reply-To: qsar_society() accelrys.com
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Dear QSAR members,
With respect to inactive compounds, I think that it is very important to
include them in your thinking. Otherwise you run the risk of making a very
wrong prediction.
If it is easy to see how they differ from the active compounds, then a
simple "outside the scope of the QSAR" will do. If not, then you must do
you best to include them. At a minimum they should be in the prediction
set. Another approach would be to use discriminant analysis or a related
approach to investigate what properties distinguish potent from weak and
inactive compounds. These same properties might or might not be those that
appear in a final QSAR. If you have a lot of data you might try to use a
modified regression program in which you include these compounds but set
the residual of observed vs fitted to be zero if the fitted value is
greater than 128.
Yvonne Martin
jjhuusko:_:mappi.helsinki.fi
Sent by: qsar_society-admin]![accelrys.com
02/08/03 05:13 AM
Please respond to qsar_society
To: qsar_society^-^accelrys.com
cc:
Subject: Re: QSAR - Modeling biological data
NB: Unless you reset the To: line, your reply goes to the entire list
--- Dear Suzanne, Your question is justified. It seems like experimental values over 128 mg/ml shows also low activity responce? In QSARs only excact values for activity should be used, hence I prefer to exclude the compounds which do not have these values. Of course, some discussion of the reasons why there are compounds which shows low activity (in this case there might also be some analytical problems, like low solubility etc). With all the best, Jarmo > Hello, > I would like to develop a QSAR model using calculated descriptors as > well as experimental values. The problem with the experimental values is > the range. They are from 2 to 128 mg/ml. But some could not be > determined and they are said to be > 128 mg/ml. How can I take into > account in my training set of data that are greater than. > > Thank you with your help > > > Suzanne Sirois, Ph.D > Cheminformatics, Computational Chemistry > > _______________________________________________ > qsar_society mailing list > qsar_society*accelrys.com > http://ftp2.accelrys.com/mailman/listinfo/qsar_society > _______________________________________________ qsar_society mailing list qsar_society.:.accelrys.com http://ftp2.accelrys.com/mailman/listinfo/qsar_society --=_alternative 005E626E86256CC9_= Content-Type: text/html; charset="us-ascii" <br><font size=2 face="Arial">Dear QSAR members,</font> <br> <br><font size=2 face="Arial">With respect to inactive compounds, I think that it is very important to include them in your thinking. Otherwise you run the risk of making a very wrong prediction.</font> <br> <br><font size=2 face="Arial">If it is easy to see how they differ from the active compounds, then a simple "outside the scope of the QSAR" will do. If not, then you must do you best to include them. At a minimum they should be in the prediction set. Another approach would be to use discriminant analysis or a related approach to investigate what properties distinguish potent from weak and inactive compounds. These same properties might or might not be those that appear in a final QSAR. If you have a lot of data you might try to use a modified regression program in which you include these compounds but set the residual of observed vs fitted to be zero if the fitted value is greater than 128. </font> <br> <br><font size=2 face="Arial">Yvonne Martin</font> <br> <br> <br> <table width=100%> <tr valign=top> <td> <td><font size=1 face="sans-serif"><b>jjhuusko*o*mappi.helsinki.fi</b></font> <br><font size=1 face="sans-serif">Sent by: qsar_society-admin=-=accelrys.com</font> <p><font size=1 face="sans-serif">02/08/03 05:13 AM</font> <br><font size=1 face="sans-serif">Please respond to qsar_society</font> <br> <td><font size=1 face="Arial"> </font> <br><font size=1 face="sans-serif"> To: qsar_society _ accelrys.com</font> <br><font size=1 face="sans-serif"> cc: </font> <br><font size=1 face="sans-serif"> Subject: Re: QSAR - Modeling biological data</font></table> <br> <br> <br><font size=2 face="Courier New">NB: Unless you reset the To: line, your reply goes to the entire list<br> ---<br> <br> Dear Suzanne,<br> <br> Your question is justified. It seems like experimental values over<br> 128 mg/ml shows also low activity responce? In QSARs only excact values<br> for activity should be used, hence I prefer to exclude the compounds<br> which do not have these values. Of course, some discussion of the<br> reasons why there are compounds which shows low activity (in this case<br> there might also be some analytical problems, like low solubility etc).<br> <br> With all the best,<br> Jarmo<br> <br> > Hello,<br> <br> > I would like to develop a QSAR model using calculated descriptors as<br> > well as experimental values. The problem with the experimental values is<br> > the range. They are from 2 to 128 mg/ml. But some could not be<br> > determined and they are said to be > 128 mg/ml. How can I take into<br> > account in my training set of data that are greater than.<br> > <br> > Thank you with your help<br> > <br> > <br> > Suzanne Sirois, Ph.D<br> > Cheminformatics, Computational Chemistry<br> > <br> > _______________________________________________<br> > qsar_society mailing list<br> > qsar_society/a\accelrys.com<br> > http://ftp2.accelrys.com/mailman/listinfo/qsar_society<br> > <br> _______________________________________________<br> qsar_society mailing list<br> qsar_society],[accelrys.com<br> http://ftp2.accelrys.com/mailman/listinfo/qsar_society<br> </font> <br> <br> --=_alternative 005E626E86256CC9_=-- --__--__-- Message: 3 Date: Mon, 10 Feb 2003 18:51:00 +0000 From: ADMET Predictors-chemsilico <admet-predictors]![chemsilico.com> To: qsar_society~!~accelrys.com Organization: ChemSilico Subject: QSAR - New ADMET Predictors Reply-To: qsar_society..accelrys.com <!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <HTML><HEAD> <META http-equiv=3DContent-Type content=3D"text/html; charset=3Dunicode"> <META content=3D"MSHTML 6.00.2719.2200" name=3DGENERATOR></HEAD> <BODY><FONT face=3D"Times New Roman"><FONT size=3D3><FONT = style=3D"BACKGROUND-COLOR: #ffffff"> <DIV align=3Dleft><FONT face=3D"Times New Roman" size=3D3> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><FON= T = face=3DArial><B style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN style=3D"FONT-SIZE: 14pt"><SPAN= = style=3D"mso-tab-count: 1"> </SPAN></SPAN></I></B><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN = style=3D"FONT-SIZE: 16pt; COLOR: navy">ChemSilico </SPAN></I></B><SPAN = style=3D"FONT-SIZE: 16pt; COLOR: navy">Proudly Announces<?xml:namespace pre= fix =3D o = ns =3D "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></FONT= ></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><SPA= N = style=3D"FONT-SIZE: 7pt; COLOR: navy"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><FON= T = face=3DArial><SPAN style=3D"FONT-SIZE: 16pt; COLOR: navy"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN><SPAN style=3D"mso-spacerun: yes"> </SPAN></SPAN><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN style=3D"FONT-SIZE: 12pt">A<SPA= N = style=3D"mso-spacerun: yes"> </SPAN>New Suite</SPAN></I></B><B = style=3D"mso-bidi-font-weight: normal"><SPAN style=3D"FONT-SIZE: 12pt"> of = <I = style=3D"mso-bidi-font-style: normal">ADMET</I> Property = Predictors<o:p></o:p></SPAN></B></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 12pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN= ></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 12pt; mso-bidi-font-family: Arial"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: center" = align=3Dcenter><FONT face=3DArial><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: navy; mso-bidi-font-family: Arial">Our pre= dictors = are based on both <B style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal">proprietary</I></B></SPAN><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: navy; mso-bidi-font-family: Arial"> <= /SPAN><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: navy; mso-bidi-font-family: Arial">and&nbs= p;established = molecular descriptors and were developed</SPAN><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: navy; mso-bidi-font-family: Arial"> </SPAN= ><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: navy; mso-bidi-font-family: Arial">through= the = application of neural network analysis and data selection = techniques.</SPAN><SPAN = style=3D"FONT-SIZE: 12pt; mso-bidi-font-family: Arial"><o:p></o:p></SPAN></= FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 10pt; mso-bidi-font-size: 11.0pt"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: blue; mso-bidi-font-family: Arial"><o:p><F= ONT = face=3DArial> </FONT></o:p></SPAN></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><FONT face=3DArial><B><S= PAN = style=3D"FONT-SIZE: 12pt; COLOR: blue; mso-bidi-font-family: Arial">The Che= mSilico = software will calculate predictions for the following:</SPAN></B><SPAN = style=3D"FONT-SIZE: 12pt; mso-bidi-font-family: Arial"><o:p></o:p></SPAN></= FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><o:p><SPAN = style=3D"TEXT-DECORATION: none"><FONT = face=3DArial> </FONT></SPAN></o:p></SPAN></U></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prWS/WShome.html"><FONT = face=3DArial>CSLogWS</FONT></A></SPAN></U></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN></SPAN></B><B style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN style=3D"FONT-SIZE: 10pt">Intri= nsic = aqueous solubility</SPAN></I></B><SPAN style=3D"FONT-SIZE: 10pt"> and <B = style=3D"mso-bidi-font-weight: normal"><I style=3D"mso-bidi-font-style: nor= mal">pH = solubility profiles</I></B> <o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prpKa/PKAhome.html"><FONT = face=3DArial>CSpKa</FONT></A></SPAN></U></I></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN></SPAN></I></B><B style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN style=3D"FONT-SIZE: 10pt">Up to= five = pKas per compound</SPAN></I></B><SPAN style=3D"FONT-SIZE: 10pt"> based on 1= 2 = identified, ionizable centers <o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prLogD/LDhome.html"><FONT = face=3DArial>CSLogD</FONT></A></SPAN></U></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN></SPAN></B><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">O<I style=3D"mso-bidi-font-style: normal">ctanol/= water = partition coefficient</I></SPAN></B><SPAN style=3D"FONT-SIZE: 10pt"> and <B= = style=3D"mso-bidi-font-weight: normal"><I style=3D"mso-bidi-font-style: nor= mal">pH = profiles</I> </B>for<B style=3D"mso-bidi-font-weight: normal"> charged</B> = molecules<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prLogP/LPhome.html"><FONT = face=3DArial>CSLogP</FONT></A></SPAN></U></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN></SPAN></B><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">O<I style=3D"mso-bidi-font-style: normal">ctanol/= water = partition coefficient</I></SPAN></B><SPAN style=3D"FONT-SIZE: 10pt"> for <B= = style=3D"mso-bidi-font-weight: normal">neutral</B> = molecules<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prPB/PBhome.html"><FONT = face=3DArial>CSPB</FONT></A></SPAN></U></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN></SPAN></B><B style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN style=3D"FONT-SIZE: 10pt">Plasm= a protein = binding</SPAN></I></B><I style=3D"mso-bidi-font-style: normal"><SPAN = style=3D"FONT-SIZE: 10pt"> </SPAN></I><SPAN style=3D"FONT-SIZE: 10pt">as pe= rcent of = fraction bound<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prPB/PBhome.html"><FONT = face=3DArial>CSBBB</FONT></A></SPAN></U></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = = </SPAN></SPAN></B><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Estimate <I = style=3D"mso-bidi-font-style: normal">blood-brain barrier</I></SPAN></B><SP= AN = style=3D"FONT-SIZE: 10pt"> partition ratio<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 76.95pt"><B = style=3D"mso-bidi-font-weight: normal"><U><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><A = href=3D"http://www.chemsilico.com/CS_prGT/GThome.html"><FONT = face=3DArial>CSGenoTox</FONT></A></SPAN></U></B><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><SPAN = style=3D"mso-tab-count: 1"> = </SPAN></SPAN></B><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Ames Test </SPAN></B><SPAN = style=3D"FONT-SIZE: 10pt">mutagenicity<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 10pt; mso-bidi-font-size: 11.0pt"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN style=3D"FONT-SIZE: 12pt"><o:p>= <FONT = face=3DArial> </FONT></o:p></SPAN></I></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: blue"><FONT face=3DArial>The <I = style=3D"mso-bidi-font-style: normal">ChemSilico</I> Suite of Predictors = Offers:<o:p></o:p></FONT></SPAN></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 12pt; mso-bidi-font-size: 11.0pt"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><FO= NT = face=3DArial><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Accuracy..</SPAN></B><SPAN style=3D"FONT-SIZE: 10= pt"> = These predictors have undergone <B style=3D"mso-bidi-font-weight: normal"><= I = style=3D"mso-bidi-font-style: normal">extensive cross validation and extern= al = validation testing</I></B> with <B style=3D"mso-bidi-font-weight: normal"><= I = style=3D"mso-bidi-font-style: normal">resultant validation R<SUP>2</SUP>s a= bove = 0.8 on thousands of new compounds</I>. <SPAN = style=3D"mso-spacerun: yes"> </SPAN></B>The high degrees of accuracy = demonstrated by our predictors assure maximal <SPAN = style=3D"COLOR: black">accuracy</SPAN><SPAN style=3D"COLOR: red"> </SPAN><S= PAN = style=3D"COLOR: black">for the user </SPAN>when evaluating new chemica= l = entities.<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><SP= AN = style=3D"FONT-SIZE: 10pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN= ></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><FO= NT = face=3DArial><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Broad Chemical Diversity..</SPAN></B><SPAN = style=3D"FONT-SIZE: 10pt"> <I style=3D"mso-bidi-font-style: normal">Our in = silico</I> predictors are based on experimental results from over 35,000 = chemically diverse compounds that were selected and screened to ensure reli= able = end-points. <SPAN style=3D"mso-spacerun: yes"> </SPAN>The majority of = the = training sets used to develop our predictors ranged in size from 3000 to ~1= 7,000 = compounds.<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 10pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN= ></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><FO= NT = face=3DArial><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Speed..</SPAN></B><SPAN style=3D"FONT-SIZE: 10pt"= > = Using<SPAN style=3D"mso-spacerun: yes"> </SPAN>today=92s standard PCs= (2GHz), = processing speeds of over 2000 compounds per minute are achievable, even wh= en = making predictions for all five properties.<SPAN = style=3D"mso-spacerun: yes"> </SPAN><SPAN = style=3D"mso-spacerun: yes"> </SPAN><SPAN = style=3D"mso-spacerun: yes"> </SPA= N>=85fast = computations right at the desktop.<o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><SP= AN = style=3D"FONT-SIZE: 10pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN= ></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><FO= NT = face=3DArial><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Being new,</SPAN></B><SPAN style=3D"FONT-SIZE: 10= pt"> we = had to try harder. No predictor before its time was our guideline and valid= ation = testing was our QA in the development of these new ADMET predictors. = <o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 10pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN= ></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify"><FO= NT = face=3DArial><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt">Please visit our comprehensive Web site</SPAN></B= ><SPAN = style=3D"FONT-SIZE: 10pt">, <A = href=3D"http://www.chemsilico.com/">www.chemsilico.com</A>, where informati= on for = each predictor is fully documented in four subsections:<B = style=3D"mso-bidi-font-weight: normal"> <o:p></o:p></B></SPAN></FONT></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: justify; tab-stops: 34.2pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN style=3D"FONT-SIZE: 10pt"><o:p= ><FONT = face=3DArial> </FONT></o:p></SPAN></B></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 0in 0pt 0.5in; TEXT-INDENT: -0.25in; tab-stops: 34.2pt= list .5in; mso-list: l0 level1 lfo2"><SPAN = style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Wingdings; mso-fareast-font-family: = Wingdings; mso-bidi-font-family: Wingdings"><SPAN = style=3D"mso-list: Ignore">=A7<SPAN = style=3D"FONT: 7pt 'Times New Roman'"> &= nbsp; = </SPAN></SPAN></SPAN><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt"><FONT = face=3DArial>Introduction<o:p></o:p></FONT></SPAN></B></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 0in 0pt 0.5in; TEXT-INDENT: -0.25in; tab-stops: 34.2pt= list .5in; mso-list: l0 level1 lfo2"><SPAN = style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Wingdings; mso-fareast-font-family: = Wingdings; mso-bidi-font-family: Wingdings"><SPAN = style=3D"mso-list: Ignore">=A7<SPAN = style=3D"FONT: 7pt 'Times New Roman'"> &= nbsp; = </SPAN></SPAN></SPAN><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt"><FONT face=3DArial>Dataset Profile, = <o:p></o:p></FONT></SPAN></B></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 0in 0pt 0.5in; TEXT-INDENT: -0.25in; tab-stops: 34.2pt= list .5in; mso-list: l0 level1 lfo2"><SPAN = style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Wingdings; mso-fareast-font-family: = Wingdings; mso-bidi-font-family: Wingdings"><SPAN = style=3D"mso-list: Ignore">=A7<SPAN = style=3D"FONT: 7pt 'Times New Roman'"> &= nbsp; = </SPAN></SPAN></SPAN><B style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt"><FONT face=3DArial>Experimental = Results<o:p></o:p></FONT></SPAN></B></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 0in 0pt 0.5in; TEXT-INDENT: -0.25in; tab-stops: 34.2pt= list .5in; mso-list: l0 level1 lfo2"><SPAN = style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Wingdings; mso-fareast-font-family: = Wingdings; mso-bidi-font-family: Wingdings"><SPAN = style=3D"mso-list: Ignore">=A7<SPAN = style=3D"FONT: 7pt 'Times New Roman'"> &= nbsp; = </SPAN></SPAN></SPAN><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><SPAN style=3D"FONT-SIZE: 10pt">Meth= ods and = Descriptors</SPAN></B><SPAN = style=3D"FONT-SIZE: 10pt"><o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 0in 0pt; TEXT-ALIGN: center; tab-stops: 34.2pt" = align=3Dcenter><SPAN style=3D"FONT-SIZE: 10pt"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><U><SPAN = style=3D"FONT-SIZE: 14pt; COLOR: blue"><o:p><SPAN = style=3D"TEXT-DECORATION: none"><FONT = face=3DArial> </FONT></SPAN></o:p></SPAN></U></I></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><FONT face=3DArial><B = style=3D"mso-bidi-font-weight: normal"><I = style=3D"mso-bidi-font-style: normal"><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: blue">Test our Predictors at our = Website</SPAN></I></B><SPAN style=3D"FONT-SIZE: 10pt"> <SPAN = style=3D"mso-spacerun: yes"> </SPAN></SPAN><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: black">=85it=92s easy</SPAN></B><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 12pt">!</SPAN></B><SPAN = style=3D"FONT-SIZE: 10pt"><o:p></o:p></SPAN></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><SPAN = style=3D"FONT-SIZE: 8pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN>= </P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 34.2pt; TEXT-INDENT: -0.25in; TEXT-ALIGN: = justify; mso-list: l1 level1 lfo1"><SPAN = style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Wingdings; mso-fareast-font-family: = Wingdings; mso-bidi-font-family: Wingdings"><SPAN = style=3D"mso-list: Ignore">=FC<SPAN = style=3D"FONT: 7pt 'Times New Roman'"> = </SPAN></SPAN></SPAN><SPAN style=3D"FONT-SIZE: 10pt"><FONT face=3DArial>Sig= n-in and = submit up to 50 compounds by MDL mol or SDFile. <SPAN = style=3D"mso-spacerun: yes"> </SPAN>For every compound that you submit= , you = will receive a predicted value from each of our property predictors.<SPAN = style=3D"mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 16.2pt; TEXT-ALIGN: justify"><SPAN = style=3D"FONT-SIZE: 4pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN>= </P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 16.2pt; TEXT-ALIGN: justify"><SPAN = style=3D"FONT-SIZE: 10pt"><FONT face=3DArial><SPAN = style=3D"mso-tab-count: 1"> </SPAN>The = results = will be back to you in minutes.<o:p></o:p></FONT></SPAN></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 16.2pt; TEXT-ALIGN: justify"><SPAN = style=3D"FONT-SIZE: 4pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN>= </P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 16.2pt; TEXT-ALIGN: justify"><SPAN = style=3D"FONT-SIZE: 10pt"><FONT face=3DArial><SPAN = style=3D"mso-tab-count: 1"> </SPAN>For = a free = trial, go to our secure domo site at </FONT><A = href=3D"https://secure.chemsilico.com/"><FONT = face=3DArial>https://secure.chemsilico.com</FONT></A><FONT face=3DArial>, t= o = register or login.<o:p></o:p></FONT></SPAN></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 32.85pt 0pt 34.2pt"><SPAN = style=3D"FONT-SIZE: 10pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN= ></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 34.2pt; TEXT-INDENT: -0.25in; TEXT-ALIGN: = justify; tab-stops: 34.2pt 265.05pt; mso-list: l1 level1 lfo1"><SPAN = style=3D"FONT-SIZE: 10pt; FONT-FAMILY: Wingdings; mso-fareast-font-family: = Wingdings; mso-bidi-font-family: Wingdings"><SPAN = style=3D"mso-list: Ignore">=FC<SPAN = style=3D"FONT: 7pt 'Times New Roman'"> = </SPAN></SPAN></SPAN><SPAN style=3D"FONT-SIZE: 10pt"><FONT face=3DArial>If = you want = an extended Web trial, downloadable software, a CD copy of software, or to = submit compounds with our secure FTP server:<SPAN = style=3D"mso-tab-count: 1"> = &nb= sp; = = </SPAN><o:p></o:p></FONT></SPAN></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 34.2pt; TEXT-ALIGN: justify"><SPAN = style=3D"FONT-SIZE: 4pt"><o:p><FONT face=3DArial> </FONT></o:p></SPAN>= </P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 34.2pt; TEXT-ALIGN: justify"><SPAN = style=3D"FONT-SIZE: 10pt"><FONT face=3DArial>Please contact us at </FONT><A= = href=3D"http://www.sales%%chemsilico.com/"><FONT = face=3DArial>www.sales^_^chemsilico.com</FONT></A><o:p></o:p></SPAN></P> <P class=3DMsoNormal = style=3D"MARGIN: 0in 32.85pt 0pt 34.2pt; TEXT-ALIGN: justify; tab-stops: 29= 9.25pt"><FONT = face=3DArial><SPAN style=3D"FONT-SIZE: 10pt">In the </SPAN><?xml:namespace = prefix =3D = st1 ns =3D "urn:schemas-microsoft-com:office:smarttags" = /><st1:country-region><st1:place><SPAN = style=3D"FONT-SIZE: 10pt">USA</SPAN></st1:place></st1:country-region><SPAN = style=3D"FONT-SIZE: 10pt"> please call <B = style=3D"mso-bidi-font-weight: normal">1-888-636-8777</B><o:p></o:p></SPAN>= </FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt; tab-stops: 247.95pt"><o:= p><FONT = face=3DArial> </FONT></o:p></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: blue"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: black"><FONT face=3DArial>We hope to hear = from you = soon and thank you for your time and consideration. = <o:p></o:p></FONT></SPAN></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 12pt; COLOR: black"><o:p><FONT = face=3DArial> </FONT></o:p></SPAN></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black"><FONT face=3DArial>ChemSilico, = LLC<o:p></o:p></FONT></SPAN></B></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><FONT = face=3DArial><st1:Street><st1:address><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black">48 Baldwin = St</SPAN></B></st1:address></st1:Street><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black">.<o:p></o:p></SPAN></B></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><FONT = face=3DArial><st1:place><st1:City><B style=3D"mso-bidi-font-weight: normal"= ><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black">Tewksbury</SPAN></B></st1:City><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black">, </SPAN></B><st1:State><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black">MA</SPAN></B></st1:State><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black"> </SPAN></B><st1:PostalCode><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black">01876</SPAN></B></st1:PostalCode></= st1:place><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black"><o:p></o:p></SPAN></B></FONT></P> <P class=3DMsoNormal style=3D"MARGIN: 0in 0in 0pt"><B = style=3D"mso-bidi-font-weight: normal"><SPAN = style=3D"FONT-SIZE: 10pt; COLOR: black"><FONT = face=3DArial>1.888.636.8777<o:p></o:p></FONT></SPAN></B></P></FONT></FONT><= /DIV></FONT></FONT></BODY></HTML> --__--__-- _______________________________________________ qsar_society mailing list qsar_society##accelrys.com http://ftp2.accelrys.com/mailman/listinfo/qsar_society End of qsar_society DigestReceived on 2003-02-10 - 17:05 GMT
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