Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/56495
Type: Artigo de periódico
Title: Conformational analyses and SAR studies of antispermatogenic hexahydroindenopyridines
Author: Segala, M
Takahata, Y
Abstract: We studied Structure-Activity Relationships (SAR) of a series of 2,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine derivatives, which present antispermatogenic activity, using Principal Component Analysis (PCA), K-Nearest Neighbor (KNN) and Neural Network (NN) methods. Firstly, we carried out thorough conformational explorations using the PM3 method, in order to determine the most stable conformations. The minima found were optimized using ab initio HF/3-21G. Molecular properties were calculated using the same ab initio method. Steric properties such as molecular volume and surface and the octanol/water partition coefficient were also calculated. A total of three variables (atomic charges on two specific atoms and the molecular volume) out of many were selected as being useful for SAR. PCA yielded a reasonable separation between high-activity and low-activity groups. The KNN and NN methods presented approximately 70% correct classifications. Finally, a set of new compounds was proposed and analyzed. (C) 2003 Elsevier B.V. All rights reserved.
Subject: ab initio
hexahydroindenopyridine
K-nearest neighbor
neural network
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(03)00263-X
Date Issue: 2003
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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