HPSee

The perks of HPSee make it an attractive and sustainable option for both academic groups and industrial research teams:

• No extensive preprocessing and splitting of libraries into smaller chunks required.
• Removes the need of data juggling.
• Can be set up on Windows and Linux operating systems.
• Install on your hardware of choice: It can be even a laptop standing somewhere in your office next to you that will be responsible for the calculations!
• Streamlines projects and makes large-scale computing accessible to the whole team.

Scalability is an important factor in state-of-the-art computational drug discovery.
Therefore, HPSee was made to seamlessly and flexibly adapt to your team's needs and tasks. Expand your capabilities to match the growing demands of your operations by sustainably scaling up and out with HPSee.
Parallel processing of submitted tasks makes the computations more efficient and provides users with results faster.

With HPSee the challenge of screening hundred thousands of compounds becomes as simple as handling only a couple hundred.

A remarkably convenient feature of HPSee is the compound collection management system. Here, admins can upload molecule libraries (*.sdf format) and Chemical Spaces (*.space format), which users can select for their tasks.
During the upload, libraries automatically receive supplementary details (number of listed molecules, upload date, creator's identity) and can be annotated with an additional description.

HPSee eliminates the necessity to transfer large volumes of data for individual projects. Coupled with BioSolveIT's drug discovery dashboard SeeSAR, virtual screening runs can be conveniently initiated by selecting the respective library within the GUI. Subsequently, calculations are executed remotely on HPSee, and upon completion, results can be easily downloaded for subsequent visual assessment.
Say goodbye to shuffling gigabytes or even terabytes of data around!

Computational methods, particularly large-scale virtual screening, have established their significance within the early stages of small molecule drug discovery. Ensuring universal access to this method can therefore enhance project performance by expediting results and subsequent processing of individual tasks.

With HPSee virtual screening becomes accessible to everybody. Even computational beginners can effortlessly start their campaigns from SeeSAR's graphical interface without any complicated preadjustments.

HPSee's admin dashboard is the background engine for the management of the team.
The admin(s) can add new team or group members as users to grant them access to HPSee's features, such as remote docking. Once added, users can submit their tasks for subsequent processing.

HPSee handles the tasks and users are notified once results are available. No additional monitoring required!

HPSee supports large-scale, structure-based virtual screening campaigns.
Molecule libraries can be uploaded to HPSee and then selected in SeeSAR's remote Docking Mode. Once the run is initiated, HPSee performs the pose generation and scoring of the ligand-target complexes with HYDE.
In the last step, HPSee processes the results and makes them available for visual inspection in SeeSAR.

HPSee was developed to facilitate Chemical Space Docking™ (C-S-D), a novel structure-based virtual screening method that screens ultra-vast Chemical Spaces for the most promising drug candidates.
Users can conveniently start their C-S-D workflow in SeeSAR's visual interface. HPSee then takes over the calculations and the preparation of the results.
The initial anchoring of synthons can be enhanced by using co-crystallized ligands or predicted binding poses from docking studies as templates for pose generation. This approach accelerates calculations while producing poses that are structurally aligned with the template molecule.

Learn more about C-S-D.
Read more about C-S-D here (PDF).
Learn more about C-S-D in SeeSAR 14 Atlas.