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Tetko, Igor V.; Villa, Alessandro E. P.

doi:10.1023/a:1009619010371

Cited by 15 publications

(15 citation statements)

References 5 publications

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“…25,26 Current efforts are aimed toward expanding the applicability of EPA to ANN classification. 27 Confirming previous investigations, 14 the present study has demonstrated the utility of the ensemble aggregation approach for diminishing variance in classification studies due to chance correlation. An important corollary of this finding is that evaluation of ANN performance based on analysis of a single ANN is subject to the chance correlation problem which, in turn, can lead to overestimation of the true prediction ability and/or inadvertent bias.…”

Section: Discussionsupporting

confidence: 88%

Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting

Tetko

Villa

Aksenova³

et al. 1998

J. Chem. Inf. Comput. Sci.

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The present study investigates an application of artificial neural networks (ANNs) for use in pharmaceutical fingerprinting. Several pruning algorithms were applied to decrease the dimension of the input parameter data set. A localized fingerprint region was identified within the original input parameter space from which a subset of input parameters was extracted leading to enhanced ANN performance. The present results confirm that ANNs can provide a fast, accurate, and consistent methodology applicable to pharmaceutical fingerprinting.

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Section: Discussionsupporting

confidence: 88%

Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting

Tetko

Villa

Aksenova³

et al. 1998

J. Chem. Inf. Comput. Sci.

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“…The ALOGPS 2.1 software was used for calculations of partition coefficient (log P) and water solubility (log S) of the compounds [21] ALOGPS 2.1 predicts the partition coefficient (log P) and water solubility (log S) of the compounds [21][22][23][24][25].…”

Section: Calculation Of Molecular Descriptorsmentioning

confidence: 99%

Computational study of aromatic compounds inhibiting<em> Trypanosoma cruzi</em> glyceraldehyde 3-phosphate dehydrogenase

Delmondes

Moraes

Stefani

2017

Proceedings of MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd Edition

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Chagas disease is caused by the protozoan Trypanosoma cruzi and is widely distributed throughout Latin America. Because it is a pathology neglected by the pharmaceutical industry and because existing drugs have low efficacy and several side effects, interest in new drugs has been increasing. Due to the necessity of the discovery of new structures, the objective of this work was to relate the biological activity of natural and semi-synthetic aromatic compounds, inhibitors of glyceraldehyde 3-phosphate dehydrogenase enzyme, with descriptors calculated by molecular modeling, such as HOMO-LUMO frontier orbitals, partition coefficient (LogP) and water solubility (LogS), in addition to performing a molecular docking study, in order to obtain a better molecular view of the interaction of the aromatic compounds with the active site of the enzyme. It was observed that the compounds involved in the study interacted attractively with the enzyme, in accordance with experimental studies, and had adequate solubility for good pharmacokinetics. It was also possible to relate the pharmacological activity of some compounds with the energy of the LUMO orbital. The study showed that the methodology used in this work can be used to understand the interaction of active compounds with their respective targets, saving time and resources. __________________________________________________________________________________ Keywords: Chagas disease, molecular docking, molecular modeling, aromatic compounds Graphical Abstract:MOL2NET, 2017, 3, http://sciforum.net/conference/mol2net-03 2 Introduction:

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“…42,43 Los LogP o/w fueron calculados utilizando la versión online del programa ALOGPS 2.1 siguiendo el esquema propuesto por Tetko y colaboradores. 44,45 Metodología QSAR La construcción de los modelos QSAR se llevó a cabo mediante el análisis de regresión lineal múltiple (MLR, por sus siglas en inglés) implementado en el software BuildQSAR. 46 Inicialmente, se construyó la matriz de correlación para el conjunto de variables independientes con el fin de determinar la correlación cruzada entre las mismas, la cual debe ser mínima en lo posible (ortogonalidad de la serie).…”

Section: Metodología Computacionalunclassified

2D-QSAR ANALYSIS OF DERIVATIVES OF QUINOXALINE 1,4-DI-N-OXIDES WITH ACTIVITY AGAINST CHAGAS' DISEASE

Guerra¹,

López²,

Figueredo³

et al. 2016

Química Nova

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publicado na web em 06/05/2016 2D-QSAR ANALYSIS OF DERIVATIVES OF QUINOXALINE 1,4-DI-N-OXIDES WITH ACTIVITY AGAINST CHAGAS' DISEASE. In the present work was performed a quantitative structure-activity relationship (QSAR) for a set of derivatives of 1,4-quinoxaline N-oxides with antichagasic activity based on reactivity descriptors from the frame conceptual DFT. QSAR models showed a good statistical quality and capacity internal prediction with R 2 > 0.6 and Q 2 > 0.5 respectively. QSAR model suggest that antichagasic activity of the studied compounds depends largely from the reactive behavior of N-oxide group (N-O). Also, reactivity descriptors showed that the N-oxide group is a reactive site in theses derivatives with nucleophilic characteristics. The results QSAR shed light on the understanding of the mechanism of action and design of new drugs based on derivatives of 1,4-di-N-oxides quinoxaline.Keywords: QSAR; Antichagasic; N-oxide group; Nucleophilic. INTRODUCCIONLa enfermedad de Chagas fue descubierta en 1909 por el medico brasileño Carlos Chagas mientras diagnosticaba a una joven paciente de dos años que presentaba parásitos en el torrente sanguíneo.1 Esta enfermedad, producida por el parásito protozoario Trypanosoma cruzi (T. cruzi), afecta actualmente entre 6 y 8 millones de personas en el mundo, 2 siendo endémica en América latina. No obstante, su incidencia en el continente europeo y algunos países de Norteamérica ha aumentado en los últimos años debido a los patrones de migración que provocan la diseminación de la enfermedad. 3,4 Aunque el principal modo de transmisión de T. cruzi hacia el ser humano ocurre por contacto con las heces de algunos hematófagos triatominos, 5 existen otros modos de infección asociados a transfusiones sanguíneas, 6 trasplantes de órganos, 7,8 contacto entre madre e hijo durante el parto, 9 y por vía oral. 10Con respecto a las manifestaciones clínicas, existen dos etapas que caracterizan la enfermedad de Chagas. La primera etapa comienza justo después de la infección (fase aguda), y aunque es asintomática, se han reportado casos con síntomas similares a los de una infección febril, dificultando así su correcto diagnóstico. 11La segunda etapa (fase crónica), que puede tardar hasta 15 años en aparecer, se caracteriza por cardiomiopatía dilatada 12,13 y afecciones del tracto digestivo 14 que representan un alto riesgo comprometiendo la vida de los pacientes. Desde el punto de vista farmacológico, el tratamiento actual de la enfermedad de Chagas se basa principalmente en dos fármacos nitro-heterocíclicos llamados Nifurtimox (Nfx) y benznidazol (Bz), descubiertos empíricamente entre 1960 y 1970; mostrando una efectividad en casi el 60% de los casos que son tratados durante la fase aguda. Sin embargo, el uso de Nfx y Bz para el tratamiento de la enfermedad durante la frase crónica es controversial debido a que estos nitro-heterociclos solo son eficaces contra la forma extracelular de T. cruzi que se desarrolla durante la fase aguda. Por lo tanto, la búsqueda de nuevos fármacos más...

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Cited by 15 publications

References 5 publications

Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting

Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting

Computational study of aromatic compounds inhibiting<em> Trypanosoma cruzi</em> glyceraldehyde 3-phosphate dehydrogenase

2D-QSAR ANALYSIS OF DERIVATIVES OF QUINOXALINE 1,4-DI-N-OXIDES WITH ACTIVITY AGAINST CHAGAS' DISEASE

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