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Validation of the general purpose tripos 5.2 force field
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.
The main features of the CoMFA approach, exemplified by analyses of the affinities of 21 varied steroids to corticosteroid and testosterone-binding globulins, and a number of advances in the methodology of molecular graphics are described.
Recent advances in comparative molecular field analysis (CoMFA).
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?
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
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
- 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
It is demonstrated that, if a molecular descriptor is to be a valid and useful measure of "similarity" in drug discovery, a plot of differences in its values vs differences in biological activities for a set of related molecules will exhibit a characteristic trapezoidal distribution enhancement, revealing a "neighborhood behavior" for the descriptor.