A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS

ABSTRACT In this work quantitative structure-activity relationship (QSAR) study has been done on 1,2-ethylenediamine derivatives as anti-tuberculosis drugs. Genetic algorithm (GA), artificial neural network (ANN), multiple linear regressions (stepwise-MLR) and Imperialist Competitive Algorithm (ICA)...

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Autores principales:	Ghasemi,Ghasem, Mohamadzade,Reihaneh
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2018
Materias:	Tuberculosis quantitative structure-activity relationship 1,2-ethylenediamine derivatives Genetic Algorithm and Imperialist Competitive Algorithm Artificial Neural Network
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404173
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spelling	oai:scielo:S0717-970720180004041732019-02-07A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGSGhasemi,GhasemMohamadzade,Reihaneh Tuberculosis quantitative structure-activity relationship 1,2-ethylenediamine derivatives Genetic Algorithm and Imperialist Competitive Algorithm Artificial Neural Network ABSTRACT In this work quantitative structure-activity relationship (QSAR) study has been done on 1,2-ethylenediamine derivatives as anti-tuberculosis drugs. Genetic algorithm (GA), artificial neural network (ANN), multiple linear regressions (stepwise-MLR) and Imperialist Competitive Algorithm (ICA), were used to create the nonlinear and linear QSAR models. The root-mean square errors of the training set and the test set for GA–ANN models using the jack-knife method, were 0.1402, 0.1304 and Q2 = 0.94. Also, the R and R2 values 0.85, 0.73 in the gas phase were obtained from a GA-stepwise-MLR model. Q2 of training set for PLS was 0.52. The results obtained from this work indicate that ANN and ICA models are more effective than other statistical methods and exhibit reasonable prediction capabilities. The best descriptors are G3u, HATS2e, F02(C-N), GGI10, RDF040m, Mor22p, Mor05p, TIC4, H4e, H-052, G2m and G1e.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.4 20182018-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404173en10.4067/S0717-97072018000404173
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Tuberculosis quantitative structure-activity relationship 1,2-ethylenediamine derivatives Genetic Algorithm and Imperialist Competitive Algorithm Artificial Neural Network
spellingShingle	Tuberculosis quantitative structure-activity relationship 1,2-ethylenediamine derivatives Genetic Algorithm and Imperialist Competitive Algorithm Artificial Neural Network Ghasemi,Ghasem Mohamadzade,Reihaneh A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS
description	ABSTRACT In this work quantitative structure-activity relationship (QSAR) study has been done on 1,2-ethylenediamine derivatives as anti-tuberculosis drugs. Genetic algorithm (GA), artificial neural network (ANN), multiple linear regressions (stepwise-MLR) and Imperialist Competitive Algorithm (ICA), were used to create the nonlinear and linear QSAR models. The root-mean square errors of the training set and the test set for GA–ANN models using the jack-knife method, were 0.1402, 0.1304 and Q2 = 0.94. Also, the R and R2 values 0.85, 0.73 in the gas phase were obtained from a GA-stepwise-MLR model. Q2 of training set for PLS was 0.52. The results obtained from this work indicate that ANN and ICA models are more effective than other statistical methods and exhibit reasonable prediction capabilities. The best descriptors are G3u, HATS2e, F02(C-N), GGI10, RDF040m, Mor22p, Mor05p, TIC4, H4e, H-052, G2m and G1e.
author	Ghasemi,Ghasem Mohamadzade,Reihaneh
author_facet	Ghasemi,Ghasem Mohamadzade,Reihaneh
author_sort	Ghasemi,Ghasem
title	A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS
title_short	A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS
title_full	A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS
title_fullStr	A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS
title_full_unstemmed	A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS
title_sort	2d/3d-qsar study on biological activities of 1,2-ethylendiamine derivatives as anti-tuberculosis drugs
publisher	Sociedad Chilena de Química
publishDate	2018
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404173
work_keys_str_mv	AT ghasemighasem a2d3dqsarstudyonbiologicalactivitiesof12ethylendiaminederivativesasantituberculosisdrugs AT mohamadzadereihaneh a2d3dqsarstudyonbiologicalactivitiesof12ethylendiaminederivativesasantituberculosisdrugs AT ghasemighasem 2d3dqsarstudyonbiologicalactivitiesof12ethylendiaminederivativesasantituberculosisdrugs AT mohamadzadereihaneh 2d3dqsarstudyonbiologicalactivitiesof12ethylendiaminederivativesasantituberculosisdrugs
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A 2D/3D-QSAR STUDY ON BIOLOGICAL ACTIVITIES OF 1,2-ETHYLENDIAMINE DERIVATIVES AS ANTI-TUBERCULOSIS DRUGS

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