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Chemometric methods in molecular design
TLDR
Molecular concepts experimental design in synthesis-planning and structure-property correlations multivariate analysis of chemical and biological data statistical validation of QSAR results.Abstract:
Molecular concepts experimental design in synthesis-planning and structure-property correlations multivariate analysis of chemical and biological data statistical validation of QSAR results.read more
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Applied Predictive Modeling
Max Kuhn,Kjell Johnson +1 more
TL;DR: This research presents a novel and scalable approach called “Smartfitting” that automates the very labor-intensive and therefore time-heavy and therefore expensive and expensive process of designing and implementing statistical models for regression models.
Journal ArticleDOI
Principles of QSAR models validation: internal and external
TL;DR: Evidence is presented that only models that have been validated externally, after their internal validation, can be considered reliable and applicable for both external prediction and regulatory purposes.
Journal ArticleDOI
On Some Aspects of Variable Selection for Partial Least Squares Regression Models
Partha Pratim Roy,Kunal Roy +1 more
TL;DR: In this article, the optimum variable selection strategy for Partial Least Squares (PLS) regression using a model dataset of cytoprotection data is explored, where the compounds of the dataset were classified using K-means clustering technique applied on standardized descriptor matrix and ten combinations of training and test sets were generated based on the obtained clusters.
Journal ArticleDOI
Rational selection of training and test sets for the development of validated QSAR models.
TL;DR: There is additional evidence that there exists no correlation between the values of q2 for the training set and accuracy of prediction (R2) for the test set and it is argued that this observation is a general property of any QSAR model developed with LOO cross-validation.
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.