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ACI Avances en Ciencias e Ingenierías

SECCIÓN A: CIENCIAS EXACTAS Y FÍSICAS

Vol. 6 Núm. 2 (2014)

Estudio de la Relación Cuantitativa Estructura-Actividad de pesticidas mediante técnicas de clasificación

DOI
https://doi.org/10.18272/aci.v6i2.169
Enviado
septiembre 30, 2015
Publicado
2014-12-19

Resumen

El objetivo de este trabajo fue la comparación entre los métodos de clasificación del vecino más cercano (κ-NN) y las redes neuronales artificiales de contrapropagación (CP-ANN) para modelar la toxicidad de un conjunto de 192 pesticidas organoclorados, organofosforados, carbamatos y piretroides, medidos como Concentración Efectiva (EC50) y que fueron divididos en tres clases, es decir, baja, intermedia y alta toxicidad. Se calcularon 4885 descriptores moleculares usando el programa DRAGON, los que fueron simultáneamente analizados mediante el método κ-NN acoplado con la técnica de selección de variables de los Algoritmos Genéticos (GA-VSS). Los modelos fueron apropiadamente validados mediante un subconjunto de predicción. Los resultados claramente sugieren que los descriptores 3D no ofrecen información relevante para modelar las clases. Por otro lado, κ-NN muestra mejores resultados que CP-ANN.

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