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Exploración comparativa sobre la cuantificación de la diversidad molecular

Yujing Yang1, Victoria C P Chen1, Karan Rajendra Saraswat1

  • 1Department of Industrial, Manufacturing, and Systems Engineering, The University of Texas at Arlington, Arlington, Texas 76019, United States.

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|December 19, 2025
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Resumen
Este resumen es generado por máquina.

Comprender la similitud y diversidad molecular es clave para los procesos químicos. Este estudio explora representaciones moleculares y métricas de similitud, introduciendo un novedoso enfoque de binarización para mejorar la precisión en las evaluaciones de similitud química.

Palabras clave:
Química computacionalQuimioinformáticaQuímica analíticaDiversidad molecularSimilitud molecularRepresentación molecularCaracterización molecularModelado químicoBinarización

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Área de la Ciencia:

  • Química Computacional
  • Quimioinformática
  • Química Analítica

Sus antecedentes:

  • La diversidad molecular es crucial para las relaciones estructura-propiedad y la modelización predictiva.
  • Se necesitan representaciones moleculares y medidas de similitud eficaces para una cuantificación precisa de la diversidad.
  • La investigación existente tiene lagunas en la comprensión de los vínculos entre características y propiedades, los impactos de la binarización y los efectos del espacio de características en la diversidad.

Objetivo del estudio:

  • Abordar las limitaciones en la evaluación de la similitud y diversidad molecular.
  • Explorar el impacto de diversas técnicas de caracterización molecular y medidas de similitud.
  • Introducir y evaluar un novedoso enfoque de binarización acumulativa.

Principales métodos:

  • Exploración de descriptores basados en la estructura (E-state, huellas dactilares de Morgan, ABOCH) y propiedades fisicoquímicas (descriptores de solutos de Abraham, factores de retención).
  • Evaluación de diferentes medidas de similitud, incluidas métricas de distancia y técnicas de binarización.
  • Introducción de un enfoque de binarización acumulativa para mejorar la preservación de la información estructural.
  • Análisis comparativo utilizando conjuntos de datos de compuestos con factores de retención medidos experimentalmente.

Principales resultados:

  • Se identificaron diferencias clave entre las representaciones moleculares estructurales y fisicoquímicas.
  • Se demostró el impacto de los espacios de características y las medidas de similitud en las clasificaciones de similitud molecular y la cuantificación de la diversidad.
  • Se validó la efectividad del novedoso enfoque de binarización acumulativa.

Conclusiones:

  • La selección del espacio de características moleculares influye significativamente en las evaluaciones de similitud y diversidad.
  • Los hallazgos tienen implicaciones directas en la optimización de procesos químicos y la mejora de la modelización predictiva en química analítica y modelado molecular.
  • El estudio proporciona un marco más robusto para cuantificar la diversidad molecular.