3D-Chiral quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ and their application to central chirality codification: classification of ACE inhibitors and prediction of σ-receptor antagonist activities

[Display omitted] Quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ have been generalized to codify chemical structure information for chiral drugs. These 3D-chiral quadratic indices make use of a trigonometric 3D-chirality correction factor. These indices are nonsymmetric and...

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Bibliographic Details
Published in:	Bioorganic & medicinal chemistry Vol. 12; no. 20; pp. 5331 - 5342
Main Authors:	Marrero Ponce, Yovani, Dı́az, Humberto González, Zaldivar, Vicente Romero, Torrens, Francisco, Castro, Eduardo A.
Format:	Journal Article
Language:	English
Published:	Oxford Elsevier Ltd 15-10-2004 Elsevier Science
Subjects:	3D-Chiral quadratic indices Angiotensin-Converting Enzyme Inhibitors - chemistry Angiotensin-Converting Enzyme Inhibitors - classification Angiotensin-Converting Enzyme Inhibitors - pharmacology Angiotesin-converting enzyme inhibitors Antihypertensive agents Biological and medical sciences Cardiovascular system Computational Biology Medical sciences Miscellaneous Models, Molecular Neuropharmacology Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments Quantitative Structure-Activity Relationship Receptors, sigma - antagonists & inhibitors Receptors, sigma - metabolism Stereoisomerism tomocomd-cardd Approach σ-Receptor antagonists Angiotesin-converting enzyme inhibitors tomocomd-cardd Approach σ-Receptor antagonists 3D-Chiral quadratic indices Nitrogen heterocycle Sigma receptor Cross validation Modeling Structure activity relation Peptidyl-dipeptidase A Enantiomer Classification Molecular model Piperidine derivatives Antagonist Discriminant analysis Enzyme Linear regression Prediction Enzyme inhibitor Regression analysis Multiple regression Peptidases Three dimensional model Hydrolases Peptidyl-dipeptidases Affinity Diastereomer ACE inhibitor
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