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Validation of the general purpose tripos 5.2 force field
- M. Clark, R. Cramer, Nicole Van Opdenbosch
- Chemistry
- 1 November 1989
A molecular mechanics force field implemented in the Sybyl program is described along with a statistical evaluation of its efficiency on a variety of compounds by analysis of internal coordinates and…
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.
- R. Cramer, D. E. Patterson, J. Bunce
- ChemistryJournal of the American Chemical Society
- 1 August 1988
TLDR
Recent advances in comparative molecular field analysis (CoMFA).
- R. Cramer, D. E. Patterson, J. Bunce
- ChemistryProgress in clinical and biological research
- 1989
Comparative Molecular Field Analysis (CoMFA) has shown predictive performance and versatility that appear to be unprecedented among computer-based techniques for aiding molecular design.
QSAR modeling: where have you been? Where are you going to?
- A. Cherkasov, E. Muratov, A. Tropsha
- BiologyJournal of medicinal chemistry
- 6 January 2014
Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and…
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
- R. Cramer, J. Bunce, D. E. Patterson, I. E. Frank
- Biology
- 1988
To better evaluate, in the context of QSAR studies, new validation techniques such as bootstrapping and crossvalidation and the new analytic technique of partial least squares (PLS), seventeen QSAR…
The Probability of Chance Correlation Using Partial Least Squares (PLS)
The frequency of chance correlation using partial least squares (PLS) has been measured experimentally for variously dimensioned data, comprising either completely random numbers, random numbers…
Partial Least Squares (PLS): Its strengths and limitations
- R. Cramer
- Psychology
- 1 December 1993
For structure-activity correlation, Partial Least Squares (PLS) has many advantages over regression, including the ability to robustly handle more descriptor variables than compounds, nonorthogonal…
Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors.
- D. E. Patterson, R. Cramer, A. M. Ferguson, Robert D Clark, L. Weinberger
- Chemistry, BiologyJournal of medicinal chemistry
- 2 August 1996
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