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Statistical Modeling of a Ligand Knowledge Base

Mansson, R A; Welsh, Alan; Fey, Natalie; Orpen, A. Guy


A range of different statistical models has been fitted to experimental data for the Tolman electronic parameter (TEP) based on a large set of calculated descriptors in a prototype ligand knowledge base (LKB) of phosphorus(III) donor ligands. The models have been fitted by ordinary least squares using subsets of descriptors, principal component regression, and partial least squares which use variables derived from the complete set of descriptors, least angle regression, and the least absolute...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Journal of Chemical Information and Modeling
DOI: 10.1021/ci600212t


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