Extending the trend vector: The trend matrix and sample-based partial least squares

Partial least-squares regression: a tutorial

1986 • 6,591 citations

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

1988 • 3,852 citations

The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses

1984 • 2,379 citations

Atom pairs as molecular features in structure-activity studies: definition and applications

1985 • 952 citations

Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules

1984 • 421 citations

Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA

1993 • 389 citations

Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors

1987 • 326 citations

The kernel algorithm for PLS

1993 • 326 citations

The Probability of Chance Correlation Using Partial Least Squares (PLS)

1993 • 290 citations

Novel piperidine .sigma. receptor ligands as potential antipsychotic drugs

1992 • 65 citations

New methods in computer-aided drug design

1987 • 48 citations

Quadratic PLS regression

1992 • 43 citations

A method for automatic generation of novel chemical structures and its potential applications to drug discovery

1991 • 22 citations