1,720,994 research outputs found
Impiego dell'analisi multivariata per lo studio di relazioni quantitative tra serie di dati sperimentali.
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Smart Region Definition: A New Way To Improve the Predictive Ability and Interpretability of Three-Dimensional Quantitative Structure-Activity Relationships
No full textThis report describes a new methodology aimed at grouping 3D-QSAR interaction energy
descriptors into regions of neighbor variables bearing the same chemical and statistical
information. These regions represent the structural variability of the series better than
individual descriptor variables and can advantageously replace them in the chemometric
analysis. The algorithm used to generate such regions is described, together with their
application for improving the quality of GOLPE variable selection. The method is illustrated
on a series of 47 glucose analogues, inhibitors of glycogen phosphorylase b, and is shown to
improve both the predictive ability and the interpretability of the 3D-QSAR models obtained,
comparing favorably with other methods previously describe
Products, Kinetics and Mechanisms in the Acetolysis of 2,3-Dichloro-2,3-dihydrobenzofuran. An E1 Elimination with a Rate Determining Proton Transfer
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Principal Properties of aromatic substituents. A multivariate approach for design in QSAR
No full textRegion Selection in 3D-QSARVerlag Helvetica Chimica Acta and Wiley-VCH, Basel and Weinheim 1997, pp.379-396. . ISBN 3906390160
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