StarDrop Integration

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 Integration pentagon

StarDrop Pose Generation Interface

StarDrop seamlessly links expertly prepared 3D docking and alignment models with drug discovery 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.


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®
Pose Generation Server links 3D docking and alignment models


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

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.

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.

Discover StarDrop™

With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.

To trial StarDrop please complete the form and a member of the team will get in touch to understand your needs and get you set-up with a licence that works best for you.


Plug-in Modules

StarDrop's™ core features can be extended with a comprehensive range of optional plug-in modules; predictive models for ADME properties, Phase I and II metabolic routes and toxicity; automatic QSAR model building; 3D SAR analysis; and de novo design to stimulate the search for new optimisation strategies.


Quickly identify metabolic pathways, potential metabolites and guide compound design to avoid metabolic liabilities.

Derek Nexus

Knowledge-based prediction of over 40 toxicity endpoints


High quality predictive QSAR models of key ADME properties


Build and validate robust QSAR models tailored to your chemistry and data


Generate & prioritise new, relevant compound ideas


A world of chemistry experience


Inspyra™ combines your expert chemistry knowledge and the exploratory power of generative methods to help you identify optimal compounds faster.

Surflex eSim3D

3D ligand-based design – understand binding conformations to identify and optimise novel active compounds


3D Structure-based design

MPO Explorer

Develop multi-parameter optimisation strategies