qsar.bp

#ifdef INTEGER #include "ibp.h" #else #include "rbp.h" #endif /* built-in C functions */

* This program does (as backprop always does) a form of non-linear
* regression.  The goal is to predict the reactivity of certain chemical
* compounds given data about those compounds.  This particular data
* comes from "1-(Substituted-benzyl) imidazone-2(3H)-thione Inhibitors
* of Dopamine B-Hydroxylase", by Benjamin J. Burke and A. J. Hopfinger
* in the Journal of Medicinal Chemistry 1990, volume 33, pages 274-281.
* Oh, yes, QSAR stands for Quantitative Structure Activity Relationship.
*
* There are two data sets you can use.  The one in qsar.dat is the
* original form of the data.  The one in qsar2.dat has been modified
* so that the fifth input parameter has been divided by 10.  I haven't
* done a complete investigation of both sets but the second one may
* work a little better.
*
m 5 3 1
f ir or

a as aol dd uq
qp e 0.1 m 1.5 d 0.0001 s-
s 7
ci 0.1
t 0.5

*rt qsar.dat
rt qsar2.dat