Your Platform for Streamlined Success

Screen faster and smarter

Harness your compute power and conveniently access virtual screening data.

Upscale your possibilities

Perform extensive computations on remote hardware in a scalable fashion.

Optimize your workflows

Produce uncompromising, high-quality results within a reasonable timeframe.

Your Platform for Streamlined Success

Empowering High-Performance Computing

HPSee is your platform for efficient virtual screening workflow execution. It enables the effortless handling of large compound collections in computational drug discovery scenarios, such as docking on a target structure of interest.
After setting up their campaign in BioSolveIT applications with ease, users smoothly initiate the calculations on a hardware running HPSee that utilizes the available resources for fast processing. Once the calculations are finished, users can conveniently access the results for further evaluation. No complicated preparation of libraries and data required!
The clean administrative dashboard comes with an intuitive management interface. While operating the platform, admins can effortlessly oversee compound libraries and Chemical Spaces, as well as supervise user permissions.

How You Will Profit from HPSee


Manage your team's access to computing resources in a sophisticated manner. HPSee was developed to be flexible and scalable with the necessary requirements.

Medicinal Chemists

Effortlessly perform molecular docking of large number of molecules, even without extensive technical expertise.

Computational Chemists

Streamline your virtual screening campaigns in an environment and get rid of unnecessary data juggling.

How You Will Profit from HPSee

Hassle-Free Ecosystem

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.

Where Limits Vanish

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.

Housing Large-Scale Compound Databases

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!

Taking Molecular Docking to the Next Level

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.

Orchestrate Your Team

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 Version 1 — Maia

The first version of HPSee, named 'Maia' after the oldest sisters of the Pleiades, was developed to facilitate virtual screening campaigns.
The admin dashboard provides comprehensive functionality, allowing the addition of new platform users and to manage your molecule libraries and Chemical Spaces. Coupled with SeeSAR 13.1 and it's novel remote Docking Mode, users can conveniently set up their binding site, select a library and start their screening run.
With this, HPSee 'Maia' enables computational and medicinal chemists to perform streamlined large-scale virtual screening campaigns at ease and with sophistication.

For older versions and an elaborate changelog please visit here.



  1. Logical CPU: min. 32 logical CPUs
  2. Disk Space: min. 10 GB
  3. Memory (RAM): 1G per processor (logical CPU)

Update to the latest driver, and check — even if Windows tells you that you are up-to-date. Lenovo and other computers with onboard graphics, please navigate to this link to check if there is a newer driver available for you.
  1. Linux is supported. The use of a pure Linux system is recommended.
  2. Windows is supported for Windows 10 (version 1903, build 18362) and all later versions since Docker requires WSL2. To check your Windows build version:
    1. windows logo key + R
    2. type winver
    3. click 'OK'
  3. MacOS is currently not supported.

An elaborated list of the respective operating system (OS) requirements can be found here.

Enabling Streamlined Virtual Screening

As an environment to enable large-scale virtual screenings, HPSee was developed to orchestrate the calculations and handling of results.
Coupled with other BioSolveIT applications, HPSee efficiently handles large data sets and streamlines the process in a sophisticated manner.

Docking — Virtual Screening

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.

Chemical Space Docking

Chemical Space Docking is BioSolveIT's response to structure-based exploration of more than billions of compounds.
The novel approach mines the best drug candidates with exceptional efficiency and sophistication.

Users can start their Chemical Space Docking workflow in SeeSAR's interface. HPSee takes over the calculations and the preparation of the results.

Get Your Hands on the High-Performance Computing Engine HPSee