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Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to

Peter R Curran1,2, Chris J Radoux3, Mihaela D Smilova4

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Summary

The Hotspots API provides programmatic access to Fragment Hotspot Maps, aiding drug discovery by identifying protein binding sites. This toolkit enhances the analysis and application of binding hotspot identification for evaluating target tractability.

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • Structural biology

Background:

  • Fragment Hotspot Maps identifies protein binding sites using interaction data.
  • This method is crucial for evaluating drug target tractability and guiding ligand design.
  • Previously, Fragment Hotspot Maps was only accessible via a web application.

Purpose of the Study:

  • To enhance the accessibility of the Fragment Hotspot Maps algorithm.
  • To introduce the Hotspots API for programmatic access to the core algorithm.
  • To facilitate the interpretation and application of binding hotspot analysis.

Main Methods:

  • Developed the Hotspots API, a toolkit offering programmatic access to Fragment Hotspot Maps.
  • Mined interaction data from the Cambridge Structural Database (CSD).
  • Demonstrated the API's utility with a workflow for deriving protein hydrogen-bond constraints for molecular docking.

Main Results:

  • The Hotspots API provides direct access to the Fragment Hotspot Maps algorithm.
  • A workflow was presented to automate the derivation of hydrogen-bond constraints for GOLD docking.
  • The API facilitates easier integration into drug discovery pipelines.

Conclusions:

  • The Hotspots API significantly increases the accessibility and utility of Fragment Hotspot Maps.
  • Programmatic access enables broader application in drug lead design and target evaluation.
  • This toolkit supports automated analysis for molecular docking and drug discovery efforts.