THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Bruce L. Bush, Merck & Co., Inc., Rahway, New Jersey 07065

SAMPLS is a new formulation of the Partial Least Squares (PLS) statistical method. SAMPLS can be used to develop a structure-activity relationship (SAR) for any single response (i.e., biological activity), based on the "distance" between samples (e.g., chemical compounds) in a training set. SAMPLS is especially efficient when the relationship is based on a large number of computed molecular properties, whether topological or geometric. All the information from thousands of properties is reduced to the pairwise distances between samples.

Lines of Code: 3284 FORTRAN 77 (Silicon Graphics)