UAM-Ixachi: Desktop Tool for Massive Automated Molecular Docking
DOI:
https://doi.org/10.29356/jmcs.v69i1.2299Keywords:
Molecular docking, virtual screening, CADD, in silico simulation, drug designAbstract
The molecular docking has become a powerful computational tool for new drug research and design, playing a key role in predicting interactions between drug-related ligands and their potential target proteins. However, molecular docking and virtual screening simulation software currently available require researchers to make numerous configurations and navigate unintuitive menus, necessitating significant process optimization. The present work used existing tools for molecular docking, designing a set of coherent computational programs among themselves, with the aim of expediting work with many ligands and target proteins, and simplifying the simulations performed simultaneously, making these techniques accessible to researchers with limited computational skills. The aim was to design an open-source tool, free and simple to use for the academic community, through the URL: https://1drv.ms/f/s!AiwrqGMGvesstXgOcz3Hn1Q2mfI9?e=903be7, offering a robust format for the presentation of results, conceptualized as a massive report of rows and columns that facilitates the management and interpretation of a large amounts of data.
Resumen. La simulación de acoplamiento molecular se ha convertido en una poderosa herramienta computacional para el descubrimiento y diseño de fármacos, desempeñando un papel fundamental en la predicción de las interacciones de unión entre ligandos de interés farmacológico y sus dianas potenciales. Sin embargo, los programas de simulación de acoplamiento molecular y cribado virtual disponibles en la actualidad requieren que los investigadores realicen numerosas configuraciones y naveguen por menús poco intuitivos, lo que hace necesario eficientizar y acelerar significativamente este proceso. Este trabajo utilizó las herramientas existentes para simulación de acoplamiento molecular, para diseñar un conjunto de programas computacionales coherentes entre sí, buscando agilizar el trabajo con una gran cantidad de ligandos y proteínas, y simplificar las simulaciones realizadas simultáneamente, facilitando el acercamiento de estas técnicas a investigadores poco instruidos en informática. El objetivo fue diseñar una herramienta de código abierto, gratuito y simple de usar para la comunidad académica, a través de la URL https://1drv.ms/f/s!AiwrqGMGvesstXgOcz3Hn1Q2mfI9?e=903be7, ofreciendo un formato robusto de presentación de resultados, conceptualizado como un reporte masivo de filas y columnas que facilita el manejo y la interpretación de la gran cantidad de datos obtenidos.
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Copyright (c) 2024 A. Suárez-Alonso, A. Giacoman Martínez, E. F. Alarcón-Villaseñor, L. D. Herrera-Zúñiga, F. J. Alarcón-Aguilar
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