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

Partial least-squares regression: a tutorial

Paul Geladi, Bruce R. Kowalski · Analytica Chimica Acta · 1986 · 6.9K citations

Engineering, Regression Analysis, Statistical Inference +4

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

Richard D. Cramer, David E. Patterson, Jeffrey D. Bunce · Journal of the American Chemical Society · 1988 · 3.9K citations

Proteinlipid Interaction, Protein Assembly, Altmetric Attention Score +18

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

Svante Wold, Axel Ruhe, Herman Wold et al. · SIAM Journal on Scientific and Statistical Computing · 1984 · 2.5K citations

Engineering, Regression Analysis, Pls Method +19

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

Raymond E. Carhart, Dennis H. Smith, R. Venkataraghavan · Journal of Chemical Information and Computer Sciences · 1985 · 1.1K citations

Engineering, Chemical Analysis, Altmetric Attention Score +21

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

Gilles Klopman · Journal of the American Chemical Society · 1984 · 427 citations

Bioorganic Chemistry, Engineering, Altmetric Attention Score +18