Three-Dimensional Quantitative Structure−Activity Relationships from Molecular Similarity Matrices and Genetic Neural Networks. 2. Applications
- 1 December 1997
- journal article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 40 (26) , 4360-4371
- https://doi.org/10.1021/jm970488n
Abstract
Validation of a method that uses a genetic neural network with electrostatic and steric similarity matrices (SM/GNN) to obtain quantitative structure−activity relationships (QSARs) is performed with eight data sets. Biological and physicochemical properties from a broad range of chemical classes are correlated and predicted using this technique. Quantitatively the results compare favorably with the benchmarks obtained by a number of well-established QSAR methods; qualitatively the models are consistent with the published descriptions on the relative contribution of steric and electrostatic factors. The results demonstrate the general utility of this method in deriving QSARs. The implication of the importance of molecular alignment and possible methodological improvements are discussed.Keywords
This publication has 23 references indexed in Scilit:
- The Binding of 2-Deoxy-D-glucose 6-Phosphate to Glycogen Phosphorylaseb: Kinetic and Crystallographic StudiesJournal of Molecular Biology, 1995
- Specific Inhibition of Glycogen Phosphorylase by a Spirodiketopiperazine at the Anomeric position of GlucopyranoseTetrahedron Letters, 1995
- Pentamidine Congeners. 2. 2-Butene-Bridged Aromatic Diamidines and Diimidazolines as Potential Anti-Pneumocystis carinii Pneumonia AgentsJournal of Medicinal Chemistry, 1994
- The design of potential antidiabetic drugs: experimental investigation of a number of β-D-glucose analogue inhibitors of glycogen phosphorylaseEuropean Journal of Drug Metabolism and Pharmacokinetics, 1994
- Crystallographic Binding Studies on the Allosteric Inhibitor Glucose-6-Phosphate to T State Glycogen Phosphorylase bJournal of Molecular Biology, 1993
- Perimeter model and magnetic circular dichroism of porphyrin analogsThe Journal of Organic Chemistry, 1991
- Correlation analysis of substituent effects on the acidity of benzoic acids by the AM1 methodJournal of Computational Chemistry, 1989
- A computational procedure for determining energetically favorable binding sites on biologically important macromoleculesJournal of Medicinal Chemistry, 1985
- Binding of polychlorinated biphenyls classified as either phenobarbitone-, 3-methylcholanthrene- or mixed-type inducers to cytosolic Ah receptorChemico-Biological Interactions, 1982
- Chance factors in studies of quantitative structure-activity relationshipsJournal of Medicinal Chemistry, 1979