Docking and Alignment

Seamless access to 3D modelling


Integrate 3D information with analyses based on 2D structures to ensure that scientists can quickly understand structure-activity relationships, identify potential liabilities and design new compounds with the highest chance of success.

StarDrop Pose Generation Interface

StarDrop seamlessly links expertly prepared 3D docking and alignment models with data visualisation, 2D SAR analyses and predictive models in a single, elegant environment.

This enables you to evaluate multiple iterations of designs in 3D in real time. Inspection of the returned poses gives an understanding of key binding interactions, while also considering data from experiments and other predictive methods.

Computational chemists can make their validated 3D models available to colleagues via StarDrop’s universal Pose Generation Interface, giving them greater opportunity to focus on expert computational design and model building rather than routine calculations. Only the most relevant compounds will then go on for further specialist computational evaluation, having a positive impact on project efficiency and progression.

Environment

The Pose Generation Interface communicates with a Pose Generation Server, on which computational chemists can easily publish their validated docking or 3D alignment models. These are made instantly available for StarDrop users to submit their compounds and the resulting poses, protein structures and scores are returned directly to StarDrop for visualisation and analysis. Other features include:

  • Queuing, batch processing and distribution of calculations across multiple workers is managed by the Pose Generation Server, which is also compatible with HPC queuing systems
  • Flexible docking is supported, returning a different protein conformation for each generated pose
  • The 3D modelling process can be easily customised or extended to additional platforms with Python wrappers
  • The Pose Generation Server can be installed wherever you run your 3D modelling software, supporting Linux, Windows® and Mac®
  • Compatabilitiy

    StarDrop's Pose Generation Interface has been developed to be compatible with software from major computational chemistry providers, including:

    • FlexX™ – BioSolveIT
    • Gold™ – Cambridge Crystallographic Data Centre
    • MOE™ – Chemical Computing Group
    • AutoDock Vina – The Scripps Research Institute
    • POSIT™ – OpenEye Scientific
    • …extendable to other third party applications

    The Pose Generation Interface is available as an extension to StarDrop. To find out more about StarDrop and the Pose Generation Interface, to arrange an online demonstration or to try StarDrop for yourself, please contact us.

StarDrop - Pose Generation Interface StarDrop - Pose Generation Server architecture
"Take a look at our poster 3D Modelling for the Masses: A Universal Interface for Easy Access to Expertly Prepared 3D Models where we discuss the capabilities of StarDrop's Pose Generation Interface"
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