Chemical Space Docking™ (C-S-D) Support: HPSee becomes a core component of the C-S-D workflow. Calculations for the anchoring and extension steps, as well as the hosting of the Chemical Spaces, run via HPSee. Read more about C-S-D following link 1 and link 2.
The start of a C-S-D workflow creates a unique project ID that connects the workflow with the associated anchoring and extension steps, as well as the selected Chemical Space.
Support of Template Anchoring: Supplement the anchoring phase of the C-S-D workflow with data from co-crystallized binders or other template sources such as docking predictions to improve the speed and accuracy of the pose generation.
Removal of the Upload Limit: The Admin Dashboard now allows you to upload compound libraries and Chemical Spaces of any size and number.
Improved License Handling: Licenses can now be added via drag and drop to the terminal.
The automatic deletion of data 90 days after creation per default has been disabled. Automatic deletion can be re-enabled and configured via the API or the Swagger interface.
Users are now automatically logged out after 8 hours. This is part of the user authentication and therefore, a login is required again after that time period.
[2024-05-08]
Installation and easy setup: For installation, follow the short and comprehensive step-by-step instructions in the manual to set up an environment based on your available resources. HPSee support the seamless orchestration of multiple machines or a single workstation.
The installer will guide you through the process of preparing your server for HPSee. Large-scale computations like virtual screening campaigns can be initiated from everywhere with a regular laptop and will be processed on the hardware running HPSee.
Remote docking: HPSee 'Maia' fully supports the remote docking feature of SeeSAR 13.1. Get the best out of your high-performance machines while benefiting from SeeSAR's graphical user interface.
Remote docking runs can conveniently be started from within SeeSAR's Docking Mode (hover over the icon to access the external version). The calculations will be performed on the specified server machines ensuring full of exploitation of resources. No tedious or complicated scripting required!
Comprehensive dashboard: HPSee's admin dashboard provides a comfortable and visual access to your server. It facilitates the management of users, uploads of molecule libraries (up to 200 MB), and gives an overview of the available tools and their status of licenses.
Furthermore, HPSee already supports the upload of Chemical Spaces for the upcoming support of Chemical Space Docking.
REST API: Use SeeSAR or roll your own integration with requests tailored to your needs. The REST API enables full flexibility to make your work the remote server as pleasant as possible.
Swagger user interface: More than an API documentation. For advanced configurations of the server, the Swagger interface provides you with access to more adjustable settings than the admin dashboard.
Keep track of which calculations are scheduled, monitor the status of running workflows, or use Swagger to submit additional calculations. With this interface, you may upload libraries up to 5 GB.
Efficient and hassle-free resource management: Without the need for any extra specification, workflows initiated by users will be prioritized based on the order of the submission. Dockings will run in parallel on all CPUs of your hardware leading to an enormous speed-up of the computations.
