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Predicciones in silico de la resistencia a los fármacos en cánceres de pulmón con mutación EGFR

Ibrahim Imam¹, Usman L Abbas¹, Christian M Gosser²

¹Chemical and Materials Engineering, University of Kentucky, Lexington, KY, USA.

Proceedings of the Platform for Advanced Scientific Computing Conference

|February 11, 2026

Resumen

La predicción de la resistencia a los fármacos del cáncer es crucial para un tratamiento eficaz. Este estudio introduce un flujo de trabajo computacional utilizando aprendizaje profundo y simulaciones para identificar mecanismos de resistencia y sugerir terapias alternativas.

Área de la Ciencia:

Biología computacional Biología computacional.
La farmacogenómica es la farmacogenómica.
Descubrimiento de fármacos.

Sus antecedentes:

La resistencia a los medicamentos contra el cáncer, impulsada por mutaciones, limita la eficacia del tratamiento.
La predicción de los mecanismos de resistencia es vital para las estrategias terapéuticas personalizadas.

Objetivo del estudio:

Desarrollar un flujo de trabajo computacional para predecir los mecanismos de resistencia a los medicamentos del cáncer.
Identificar nuevas mutaciones que afectan la eficacia del fármaco y proponer tratamientos alternativos.

Principales métodos:

Aprovechar los recursos de computación de alto rendimiento (HPC).
Integrar el aprendizaje profundo para la predicción de estructuras.
Empleando simulaciones de dinámica molecular, acoplamiento molecular y predicciones de enlace.
Utilizando cálculos químicos cuánticos para el apoyo de validación experimental.

Principales resultados:

Evaluación sistemática del impacto de la mutación en la eficacia del fármaco.
Predicción de mecanismos específicos de resistencia a los fármacos para el cáncer.
Propuesta de opciones terapéuticas alternativas basadas en la resistencia prevista.

Conclusiones:

El flujo de trabajo computacional predice efectivamente los mecanismos de resistencia a los medicamentos.
Este enfoque ayuda en el desarrollo de estrategias terapéuticas adaptativas para pacientes con cáncer.
La integración de métodos computacionales mejora la comprensión de las interacciones fármaco-proteína.

Palabras clave:

Computación aplicada → Ciencias de la vida y ciencias médicas Metodologías de computación → Modelado y simulación enfoques computacionales en el cáncer.Descubrimiento computacional de fármacos.Resistencia a las drogas Resistencia a las drogas.computación de alto rendimiento.

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