Journal ArticleDOI
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
TLDR
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, seventeenQSAR results taken from nine recent publications were reexamined using these techniques.Abstract:
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 results taken from nine recent publications were reexamined using these techniques. The results indicate that bootstrapping and crossvalidation are more powerful indicators of possible chance correlation than are the classical tests based on assumed normal independent distribution of variables. Although PLS will not detect all correlations existing within a set of data, its conservative behavior is particularly valuable when the candidate physicochemical descriptors are numerous and non-orthogonal.read more
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Journal ArticleDOI
Quantum-Chemical Descriptors in QSAR/QSPR Studies
TL;DR: Applications of quantum chemical descriptors in the development of QSAR/QSPR dealing with the chemical, physical, biochemical, and pharmacological properties of compounds are reviewed.
Journal ArticleDOI
Matrix metalloproteinases (MMPs): Chemical–biological functions and (Q)SARs
Rajeshwar P. Verma,Corwin Hansch +1 more
TL;DR: An attempt has been made to explore the in-depth knowledge from the classification of this enzyme to the clinical trials of their inhibitors, and QSAR results on the inhibition of various compound series against MMP-1 reveal a number of interesting points.
Journal ArticleDOI
3D-QSAR in drug design--a review.
TL;DR: This review seeks to provide a bird's eye view of the different 3D-QSAR approaches employed within the current drug discovery community to construct predictive structure-activity relationships and discusses the limitations that are fundamental to these approaches, as well as those that might be overcome with the improved strategies.
Reference EntryDOI
Comparative Molecular Field Analysis (CoMFA)
TL;DR: Abbreviations 3D D three-dimensional; C D molar concentration of a drug; CBG D corticosteroid binding globulin; CoMFA D comparative molecular field analysis; CoMSIAD comparative molecular similarity indices analysis; GOLPE D generating optimal linear PLS estimations; PLS D partial least squares.
Journal ArticleDOI
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
TL;DR: It is suggested to always use the test set activity mean when quantifying the external prediction capability through q (2) and to revise the respective OECD guidance document accordingly.
References
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Journal ArticleDOI
The Predictive Sample Reuse Method with Applications
TL;DR: A recently devised method of prediction based on sample reuse techniques that is most useful in low structure data paradigms that involve minimal assumptions is presented.
Journal ArticleDOI
Chance factors in studies of quantitative structure-activity relationships.
TL;DR: Using a modified Fortran stepwise multiple-regression analysis program, simulated QSAR studies employing random numbers were run and a substantial incidence of correlations with high r2 values were found, although the overall degree of chance correlation noted was less than that reported in a previous study.
Journal ArticleDOI
Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method
TL;DR: In this article, the use of the multivariate data analytical method PLS (partial least squares modelling with latent variables) in this type of problems is described, which has some advantages before regression methods, notably the ability to handle both multivariate activity and structure descriptor data and the ability of handling more variables (descriptors) than compounds.
Journal ArticleDOI
Streptonigrin. 1. Structure-activity relationships among simple bicyclic analogues. Rate dependence of DNA degradation on quinone reduction potential.
TL;DR: There is a quantitative linear relationship between their reduction potentials and the rate at which they degrade DNA under identical conditions in vitro and almost all of the synthetic substances were superior to 1 in their DNA-degrading ability.
Journal ArticleDOI
Synthesis and quantitative structure-activity relationships of antiallergic 2-hydroxy-N-1H-tetrazol-5-ylbenzamides and N-(2-hydroxyphenyl)-1H-tetrazole-5-carboxamides.
Roger E. Ford,Phillip Knowles,Edward Lunt,Stuart Malcolm Marshall,Audrey J. Penrose,Christopher A. Ramsden,Anthony J. H. Summers,Joyce L. Walker,Derek E. Wright +8 more
TL;DR: A relationship between structure and intravenous antiallergic activity in the rat passive cutaneous anaphylaxis (PCA) test has been established using a Hansch/Free-Wilson model and used to direct studies toward potent derivatives.