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GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics.

M Sicho1, X Liu2, D Svozil1,3

  • 1CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28, Prague, Czech Republic.

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Summary

Generator User Interface (GenUI) accelerates drug discovery by integrating diverse molecular generators into an easy-to-use platform. This facilitates collaboration between experimental and theoretical scientists for wider adoption of de novo drug design methods.

Keywords:
De novo drug designDeep learningGraphical user interfaceMolecule generationWeb application

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Area of Science:

  • Cheminformatics
  • Computational Drug Discovery
  • Bioinformatics

Background:

  • Computer-aided de novo drug design methods, especially deep learning-based ones, are rapidly advancing.
  • Widespread adoption of novel generative techniques in medicinal chemistry and chemical biology is hindered by integration challenges.
  • Successful integration requires close collaboration between experimental and theoretical scientists.

Purpose of the Study:

  • To accelerate the adoption of modern and traditional de novo molecular generators.
  • To develop a user-friendly software platform for integrating molecular generators.
  • To facilitate collaboration among diverse scientific communities in drug discovery.

Main Methods:

  • Development of Generator User Interface (GenUI), a web-service platform.
  • Implementation of a feature-rich graphical user interface for diverse user expertise.
  • Integration of cheminformatics tools for data preprocessing, model building, molecule generation, and visualization.
  • Extensible architecture with customizable frontend (React.js) and backend (Python) components.
  • Open-source platform with DrugEx de novo molecular generator integrated as a proof of principle.

Main Results:

  • GenUI provides an accessible interface for various de novo molecular generators.
  • The platform supports essential cheminformatics tasks, from data handling to molecule generation and visualization.
  • GenUI's architecture allows for easy extension and customization.
  • Successful integration of DrugEx demonstrates the platform's proof of principle.

Conclusions:

  • GenUI can significantly facilitate collaboration between disparate scientific communities.
  • The platform aims to accelerate the adoption and integration of de novo molecular generation techniques in computer-aided drug discovery pipelines.
  • GenUI promotes wider accessibility and usability of advanced cheminformatics tools for drug discovery.