Subject: Rank Data in QSAR Summary

From: "Gregory L. Durst - DowElanco Discovery Research" <[email-masked]>
Date: Mon, 24 Jan 1994 15:04:20 -0500 (EST)

I've summarized responses and further "diggings" of my own concerning 
the request I posted earlier about using ranked bio-data in QSAR...

>Dear Netters,
>Do any of you QSAR practitioners out there know of any literature references 
>(or personal experiences) using ranked bio data in QSAR studies? I am 
>especially interested in regression or discriminant analyses using ranked
>biological data. Since many of you are involved in bio-active design groups, 
>I'd like to hear of your adventures using this type of data. I'll summarize 
>responses for the net.
>Greg Durst
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It turns out that after a *serious* scouring of the literature I was able
to find several references on the use of the Rank Transform in QSAR...

A paper covering the "fundamentals" of the Rank Transform for use 
in regression is:

*	R.L. Inman and W.J. Conover, Technometrics, 21, 499, 1979.

From this article a "bottom-line" finding is that ALL parameters, both 
dependent and independent variables are ranked to do regression. (This 
can easily be accomplished using a program like SAS.)

Applications of the Rank Transform to QSAR problems were refered to in 
an article by P. Magee for the QSAR Newsletter (written for the International 
QSAR Society, Winter 1993). This article was abstracted by the author, 
(P. Magee) from "Rational Approaches to Structure, Activity, and 
Ecotoxicology of Agrochemicals", W. Draber and T. Fujita eds., CRC Press,
Boca Raton, FL, Chapter 3, (1992). 

Other public literature cited in P. Magee's article included:

*	A.R. Bell, R.A. Covey, D.I. Relyea and P.S. Magee, "Proc. Br. Crop
	Prot. Conf.-Weeds", (1), 249, (1987).

*	M.A.Pleiss in "QSAR in Design of Bioactive Compounds", M. Kuchar ed.,
	J.M. Prous International Publishers, Barcelona, Spain, 403, (1984).

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Info from other netters on using ranked data in QSAR included email from
Dora Schnurr and Terry Stouch, summarized below...
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Date: Wed, 5 Jan 94 10:52:17 -0600
From: [email-masked]
To: " [email-masked]"@tin.monsanto.com
Subject: rank sums

Greg,
  Robert D. Clark and Dave Duewer (now at NIST) from Monsanto Ag have 
published in this area ...

*	D.L. Duewer and R.D. Clark, J. of Chemometrics, Vol 5, 503, (1991).

Dora
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Date: Mon, 10 Jan 1994 14:33 EDT
From: "TERRY R. STOUCH (609)252-5442" <[email-masked]>
Subject: using ranked bio data in QSAR studies
To: [email-masked]

Hi - you might want to check the following references.  We used
two class bio data in the following, but similar work could be
done with multiple ranks.

Edward P. Jaeger, Peter C. Jurs, Terry R. Stouch, 
"Structure-Activity Relationship Studies of Retinoid Cancer Inhibition,"  
European Journal of Medicinal Chemistry  1993, 28, 275-290.

Terry R. Stouch, 
"Structure-Activity Relationships Using Multivariate Analysis Techniques: 
Application to Topical Corticosteroids," 
Topical Corticosteroids, H.I.Maibach, Ch. Surber, Eds.,
S. Karger: Basel, 1991, 93-127.

Terry R. Stouch and Peter C. Jurs, 
"Pattern Recognition Studies of the Structure-Activity 
Relationships of Antiinflammatory Steroids," 
Journal of Medicinal Chemistry  1986, 29, (11), 2125-2136.

Terry R. Stouch, Ph.D.
Room H3812, Department of Macromolecular Modeling
Bristol-Myers Squibb Pharmaceutical Research Institute
P.O. Box 4000, Princeton, NJ 08543-4000
PH: (609)252-5442 -  FAX: (609)252-6030 -  EMAIL: [email-masked]
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Thanks to those who responded and I hope this is useful to others,
It was for me!
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|   Gregory L. Durst                   Computational Chemistry          |
|   phone:   317/337-3413              DowElanco Discovery Research     |
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