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Critical Reviews in Analytical Chemistry Volume 36, 2006 - Issue 3-4
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Original Articles

Molecular Chemometrics

E. L. Willighagen Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, Nijmegen, The Netherlands
,
R. Wehrens Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, Nijmegen, The Netherlands
&
L. M. C. Buydens Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, Nijmegen, The Netherlands
Pages 189-198 | Published online: 12 Jan 2007
 
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Abstract

This paper reviews literature from the past 5 years in the field of molecular chemometrics, which applies modeling and data analysis to molecular data. It discusses advances and standing challenges in the fields of molecular representation, similarity and diversity analysis, quantitative structure-activity and structure-property relationship modeling, and library searching.

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