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Engineering Platform and Experimental Protocol for Design and Evaluation of a Neurally-controlled Powered Transfemoral Prosthesis
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MolVE: Una plataforma web de código abierto para visualizar y evaluar moléculas diseñadas por IA para ayudar en la

Davide Rigoni1, Alessandro Sperduti1,2,3,4, Stefano Moro5

  • 1Department of Mathematics "Tullio Levi-Civita", University of Padova, Via Trieste 63, Padova 35131, Italy.

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Resumen

MolVE es una plataforma de código abierto para la evaluación colaborativa de moléculas, simplificando el juicio de expertos en el descubrimiento de fármacos y la ciencia de los materiales. Permite una evaluación eficiente y distribuida de nuevas estructuras moleculares.

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Área de la Ciencia:

  • Química computacional es la química computacional.
  • Descubrimiento de fármacos.
  • Ciencia de los materiales ciencia de los materiales.

Sus antecedentes:

  • La inteligencia artificial y los modelos generativos profundos aceleran la creación de nuevas estructuras moleculares.
  • La evaluación de estas moléculas generadas por la IA se basa en el juicio de expertos, que a menudo está fragmentado y es difícil de escalar.
  • Los métodos existentes carecen de herramientas eficientes y colaborativas para la evaluación de moléculas expertas.

Objetivo del estudio:

  • Introducir MolVE, una plataforma de código abierto basada en la web para la evaluación experta asincrónica, distribuida y colaborativa de moléculas.
  • Proporcionar una solución escalable para la curaduría, anotación y evaluación de nuevos candidatos moleculares.
  • Facilitar la integración perfecta con los flujos de trabajo de aprendizaje automático y los lenguajes de programación existentes.

Principales métodos:

  • Desarrollo de una plataforma basada en la web utilizando React, Node.js, Express y PostgreSQL.
  • Implementación de autenticación segura del usuario y funciones de gestión de conjuntos de datos.
  • Integración de visualizaciones moleculares interactivas 2D/3D y API para acceso programático.
  • Containerización usando Docker para una implementación escalable.

Principales resultados:

  • MolVE permite la evaluación eficiente, colaborativa y distribuida de moléculas por expertos.
  • La plataforma es compatible con la gestión segura de los usuarios, el manejo de datos y la visualización interactiva.
  • Las API y un servicio de Python facilitan la integración con modelos de aprendizaje automático y flujos de trabajo.
  • La aplicación Dockerized está lista para su despliegue en entornos académicos e industriales.

Conclusiones:

  • MolVE aborda el desafío de escalar el juicio de los expertos en el descubrimiento de moléculas impulsado por IA.
  • La plataforma mejora la eficiencia y la colaboración entre químicos y farmacólogos.
  • MolVE ofrece una solución integral y desplegable para la investigación y el desarrollo molecular moderno.