A comparative QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity

Subhash C Basak; Brian D Gute; Bono Lučić; Sonja Nikolić; Nenad Trinajstić

doi:10.1016/S0097-8485(99)00059-5

A comparative QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity

Subhash C Basak, Brian D Gute, Bono Lučić, Sonja Nikolić, Nenad Trinajstić

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

A novel QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity is reported and a new efficient method for selecting descriptors is used. Complement-inhibitory activity QSAR models of benzamidines contain from one to five descriptors. The best, according to fitted and cross-validated statistical parameters, is shown to be the five-descriptor model. Models with a higher number of indices did not improve over the five-descriptor model. The benzene derivatives structure-toxicity models involve up to seven linear descriptors. Multiregression models, containing up to ten nonlinear descriptors, are also reported for the sake of comparison with previously obtained additivity models. Comparison with benzamidine complement-inhibitory activity models and with benzene derivatives toxicity models from the literature favors our novel approach.

Original language	English (US)
Pages (from-to)	181-191
Number of pages	11
Journal	Computers and Chemistry
Volume	24
Issue number	2
DOIs	https://doi.org/10.1016/S0097-8485(99)00059-5
State	Published - Mar 2000

Bibliographical note

Funding Information:
This is contribution number 256 from the Center for Water and the Environment of the Natural Resources Research Institute. This work was supported, in part, by Grants F49620-94-1-0401 and F49620-96-1-0330 from the United States Air Force and 00980606 from the Ministry of Science and Technology of the Republic of Croatia. We thank reviewers for helpful comments.

Keywords

Benzene
Complement-inhibitory activity
Five-descriptor model
QSAR study

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10.1016/S0097-8485(99)00059-5

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title = "A comparative QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity",

abstract = "A novel QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity is reported and a new efficient method for selecting descriptors is used. Complement-inhibitory activity QSAR models of benzamidines contain from one to five descriptors. The best, according to fitted and cross-validated statistical parameters, is shown to be the five-descriptor model. Models with a higher number of indices did not improve over the five-descriptor model. The benzene derivatives structure-toxicity models involve up to seven linear descriptors. Multiregression models, containing up to ten nonlinear descriptors, are also reported for the sake of comparison with previously obtained additivity models. Comparison with benzamidine complement-inhibitory activity models and with benzene derivatives toxicity models from the literature favors our novel approach.",

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author = "Basak, {Subhash C} and Gute, {Brian D} and Bono Lu{\v c}i{\'c} and Sonja Nikoli{\'c} and Nenad Trinajsti{\'c}",

note = "Funding Information: This is contribution number 256 from the Center for Water and the Environment of the Natural Resources Research Institute. This work was supported, in part, by Grants F49620-94-1-0401 and F49620-96-1-0330 from the United States Air Force and 00980606 from the Ministry of Science and Technology of the Republic of Croatia. We thank reviewers for helpful comments. ",

year = "2000",

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AU - Basak, Subhash C

AU - Gute, Brian D

AU - Lučić, Bono

AU - Nikolić, Sonja

AU - Trinajstić, Nenad

N1 - Funding Information: This is contribution number 256 from the Center for Water and the Environment of the Natural Resources Research Institute. This work was supported, in part, by Grants F49620-94-1-0401 and F49620-96-1-0330 from the United States Air Force and 00980606 from the Ministry of Science and Technology of the Republic of Croatia. We thank reviewers for helpful comments.

PY - 2000/3

Y1 - 2000/3

N2 - A novel QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity is reported and a new efficient method for selecting descriptors is used. Complement-inhibitory activity QSAR models of benzamidines contain from one to five descriptors. The best, according to fitted and cross-validated statistical parameters, is shown to be the five-descriptor model. Models with a higher number of indices did not improve over the five-descriptor model. The benzene derivatives structure-toxicity models involve up to seven linear descriptors. Multiregression models, containing up to ten nonlinear descriptors, are also reported for the sake of comparison with previously obtained additivity models. Comparison with benzamidine complement-inhibitory activity models and with benzene derivatives toxicity models from the literature favors our novel approach.

AB - A novel QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity is reported and a new efficient method for selecting descriptors is used. Complement-inhibitory activity QSAR models of benzamidines contain from one to five descriptors. The best, according to fitted and cross-validated statistical parameters, is shown to be the five-descriptor model. Models with a higher number of indices did not improve over the five-descriptor model. The benzene derivatives structure-toxicity models involve up to seven linear descriptors. Multiregression models, containing up to ten nonlinear descriptors, are also reported for the sake of comparison with previously obtained additivity models. Comparison with benzamidine complement-inhibitory activity models and with benzene derivatives toxicity models from the literature favors our novel approach.

KW - Benzene

KW - Complement-inhibitory activity

KW - Five-descriptor model

KW - QSAR study

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A comparative QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity

Abstract

Bibliographical note

Keywords

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