DESPOOL: un nuevo programa para estudios predictivos en informática química y biológica
Fecha
2012-07-02
Autores
Goya Jorge, Addel Arnaldo
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Editor
Universidad Central “Marta Abreu” de Las Villas
Resumen
El empleo de métodos computacionales en combinación con las técnicas automatizadas de
evaluación masiva de propiedades de las moléculas, debe convertirse en una norma para
mejorar las oportunidades de desarrollar fármacos permitiendo la reducción de los costos
en términos de recursos materiales, humanos y de tiempo, factores limitantes en este
propósito.
El presente trabajo, enmarcado en esta tendencia científica, se propuso diseñar un nuevo
programa (DESPOOL) para el cálculo de descriptores moleculares para Estudios
Predictivos en Informática Química y Biológica, el cual forma parte de la suite
TOMOCOMD-CARDD, aplicación interactiva de código abierto para la caracterización y
discriminación de estructuras moleculares, desarrollada por el grupo de investigaciones
CAMD-BIR Unit (Unit of Computer-Aided Molecular “Biosilico” Discovery and Bioinformatic
Research) de la Facultad de Química y Farmacia.
Hasta el momento, la mayoría de los software conocidos en este campo, presentan
limitaciones tales como; pocas ponderaciones, uso del operador suma de las partes como
única vía para caracterizar las moléculas y tienen un carácter global, es decir, toman en
cuenta la molécula como un todo y no permiten el cálculo para determinadas regiones o
grupos de átomos. DESPOOL es un software libre y de código abierto capaz de realizar los
cálculos de los descriptores moleculares clásicos y de superar las limitaciones descritas de
los programas anteriores.
The use of computational methods in combination with automatic methods for massive evaluation of molecular properties should become a norm for the improvement of the opportunities for drug development allowing cost reduction in terms of the material and human resources, and time, which are limiting factors for this goal. This work, framed in this scientific tendency, the design of new program (DESPOOL) for the calculation of molecular descriptors was proposed for Predictive Studies in Chemical and Biological Informatics, which forms part of the suite TOMOCOMD-CARDD, a open source interactive application, used for the characterization and discrimination of molecular structures, developed by the research group CAMD-BIR Unit (Unit of Computer-Aided Molecular “Biosilico” Discovery and Bioinformatic Research) of the Faculty of Chemistry-Pharmacy. Up to this moment, the majority of the software known in this field, present limitations such as: few weighting schemes, the use of the summation operator as the exclusive way of globally characterizing the molecule, that is to say, they only take into account the molecule as a whole and do not permit the computation of determined zones or group of atoms. DESPOOL is an open source software capable of performing the calculation of the classic molecular descriptors and overcome the limitations described in previous programmes.
The use of computational methods in combination with automatic methods for massive evaluation of molecular properties should become a norm for the improvement of the opportunities for drug development allowing cost reduction in terms of the material and human resources, and time, which are limiting factors for this goal. This work, framed in this scientific tendency, the design of new program (DESPOOL) for the calculation of molecular descriptors was proposed for Predictive Studies in Chemical and Biological Informatics, which forms part of the suite TOMOCOMD-CARDD, a open source interactive application, used for the characterization and discrimination of molecular structures, developed by the research group CAMD-BIR Unit (Unit of Computer-Aided Molecular “Biosilico” Discovery and Bioinformatic Research) of the Faculty of Chemistry-Pharmacy. Up to this moment, the majority of the software known in this field, present limitations such as: few weighting schemes, the use of the summation operator as the exclusive way of globally characterizing the molecule, that is to say, they only take into account the molecule as a whole and do not permit the computation of determined zones or group of atoms. DESPOOL is an open source software capable of performing the calculation of the classic molecular descriptors and overcome the limitations described in previous programmes.
Descripción
Palabras clave
Métodos Computacionales, Descriptores Moleculares, Estudios Predictivos, Informática Química, Informática Biológica, Universidad Central “Marta Abreu” de las Villas (UCLV)