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Type: Artigo de periódico
Title: Structure-activity relationship (SAR) studies of the tripos benchmark steroids
Author: Vendrame, R
Coluci, VR
Braga, RS
Galvao, DS
Abstract: We report here qualitative structure-activity relationship (SAR) studies for the molecular set called Tripos or Cramer steroid data set. These compounds are known to bind to corticosteroid binding globulin (CBG). In the present work we have used the electronic indices methodology (EIM). The EIM is based on Boolean relational rules exploring the concepts of local density of states and critical values for energy separation involving frontier orbitals. We have also carried out comparative principal component analysis (PCA) and hierarchical clustering analysis (HCA) studies with molecular descriptors obtained from EIM calculations. EIM, PCA and HCA correctly predict (100% accuracy) the steroid's biological activity. The present studies reinforce the universal applicability of the EIM descriptors and show that the combined use of EIM coupled to PCA can be a new efficient and powerful SAR tool. (C) 2002 Elsevier Science B.V. All rights reserved.
Subject: steroids
structure-activity relationship
electronic indices methodology
parametric method 3
corticosteroid binding globulin binding affinity
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 619, n. 195, n. 205, 2002.
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(02)00578-X
Date Issue: 2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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