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TIP Revista Especializada en Ciencias Químico-Biológicas

2018, Número S1

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TIP Rev Esp Cienc Quim Biol 2018; 21 (S1)


Acoplamiento Molecular: Avances Recientes y Retos

Prieto-Martínez FD, Arciniega M, Medina-Franco JL

Idioma: Ingles.
Referencias bibliográficas: 183
Paginas: 65-87
Archivo PDF: 919.87 Kb.


RESUMEN

El acoplamiento molecular automatizado tiene como objetivo proponer un modelo de unión entre dos moléculas. Este método ha sido útil en química farmacéutica y en el descubrimiento de nuevos fármacos por medio del entendimiento de las fuerzas de interacción involucradas en el reconocimiento molecular. Durante los últimos 20 años se ha modificado extensamente la técnica de acoplamiento molecular dando resultados precisos en la predicción de los modos de unión. Sin embargo, hay algunas áreas que requieren ser mejoradas substancialmente. En este trabajo se revisan principios, técnicas y algoritmos usados en los programas computacionales del acoplamiento molecular con enfoque en la interacción proteína-ligando aplicado al descubrimiento de nuevos fármacos. También se discuten las estrategias dirigidas a solucionar los principales retos de esta técnica computacional.


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