Perspectives in QSAR: Computer chemistry and pattern recognition
- 1 July 1988
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 2 (2) , 145-155
- https://doi.org/10.1007/bf01532089
Abstract
Summary Computer chemistry allows a detailed description of properties for a wide range of molecular environments. In these respects it offers substantial benefits to the QSAR (Quantitative Structure Activity Relationship) analyst. Problems associated with the resulting wide data matrices are, it is proposed, amenable to solution through multivariate ‘pattern recognition’ techniques.Keywords
This publication has 33 references indexed in Scilit:
- Computer program suite for the calculation, storage and manipulation of molecular property and activity descriptorsJournal of Molecular Graphics, 1987
- Partial least-squares regression: a tutorialAnalytica Chimica Acta, 1986
- Disclose: an integrated set of multivariate display procedures for chemical and pharmaceutical dataAnalytica Chimica Acta, 1984
- Rational selection of test series. 1. Principal component method combined with multidimensional mappingJournal of Medicinal Chemistry, 1980
- Adaptive least-squares method applied to structure-activity correlation of hypotensive N-alkyl-N''-cyano-N'-pyridylguanidinesJournal of Medicinal Chemistry, 1979
- Classification of psychotropic drugs as sedatives or tranquilizers using pattern recognition techniquesJournal of the American Chemical Society, 1975
- Pattern recognition. II. Linear and nonlinear methods for displaying chemical dataJournal of the American Chemical Society, 1973
- Electronic Structure and Antibacterial Activity of Nitrofuran DerivativesCHEMICAL & PHARMACEUTICAL BULLETIN, 1964
- The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition CoefficientsJournal of the American Chemical Society, 1963
- Zur Theorie der AlkoholnarkoseNaunyn-Schmiedebergs Archiv für experimentelle Pathologie und Pharmakologie, 1899