HPSee

HPSee is a scalable virtual screening workflow environment developed by BioSolveIT, designed to empower research teams with seamless access to high-performance computing for computational drug discovery. It enables the efficient handling of large compound collections and Chemical Spaces, making large-scale molecular docking and virtual screening accessible to IT administrators, medicinal chemists, and computational chemists alike — regardless of their level of technical expertise.

By integrating tightly with BioSolveIT's drug design dashboard SeeSAR, HPSee allows users to set up and initiate screening campaigns through a familiar graphical interface, while all heavy computations are executed remotely on HPSee-powered hardware. Once calculations are complete, results are made available for convenient download and visual inspection — no complicated library preparation or data juggling required.

Core Capabilities

• Large-scale, structure-based virtual screening of extensive molecule libraries uploaded in *.sdf format.
• 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.
• Pose generation and scoring of ligand-target complexes using HYDE, BioSolveIT's scoring function.
• Support for template-guided anchoring of synthons using co-crystallized ligands or predicted binding poses to accelerate calculations and improve structural alignment.
• Parallel processing of submitted tasks for faster, more efficient computation.
• Scalable architecture that adapts flexibly to growing team demands, enabling screening of hundreds of thousands of compounds as easily as handling a few hundred.

Who Benefits from HPSee

• IT/Admins: Manage team access to computing resources in a sophisticated, flexible, and scalable manner through an intuitive administrative dashboard.
• Medicinal Chemists: Effortlessly perform molecular docking of large numbers of molecules without requiring extensive technical expertise.
• Computational Chemists: Streamline virtual screening campaigns and eliminate unnecessary data handling and preprocessing steps.

Compound Collection and Chemical Space Management

• Admins can upload molecule libraries (*.sdf) and Chemical Spaces (*.space) directly to HPSee for team-wide access.
• Uploaded libraries automatically receive supplementary metadata including molecule count, upload date, and creator identity, and can be annotated with custom descriptions.
• Eliminates the need to transfer large volumes of data for individual projects — no more shuffling gigabytes or terabytes of data.
• Users can select the desired library or Chemical Space directly within SeeSAR's GUI to initiate remote screening runs.

Admin Dashboard and Team Orchestration

• Admins can add team or group members as users and grant them access to HPSee features such as remote docking.
• Users are automatically notified when their results are ready — no additional monitoring required.
• The dashboard provides a complete overview of job status, timing, and ownership via a dedicated Workflows page.
• Licenses can be renewed directly within the Admin Dashboard without downtime.
• Tables can be sorted by column headers for easier navigation, and Chemical Spaces and workflows can be renamed or updated via the Dashboard, API, or Swagger.

Hassle-Free Ecosystem

• No extensive preprocessing or splitting of libraries into smaller chunks is required.
• Suitable for both academic groups and industrial research teams.
• Can be installed on hardware of choice — from a dedicated server to a laptop in the office.
• Supports Windows 10 (version 1903, build 18362 and later) and Linux; Linux is the recommended operating system. macOS is currently not supported.
• Uses Docker as its container runtime.

Getting Started: Workflow Steps

1. Download the latest version of SeeSAR (14.2) to serve as the primary interface for screening and docking workflows.
2. Download HPSee 2.2 and install it on a dedicated machine or server using the HPSee Deployment Guide.
3. Download the Chemical Space Docking® Starter Package, which includes setup guides and a sample ROCK-1 Test Space for testing.
4. Install SeeSAR on your primary workstation and follow the SeeSAR Beginner Guide to get familiar with the interface.
5. Initiate docking or C-S-D campaigns from SeeSAR's graphical interface; HPSee handles all remote calculations and result preparation.
6. Download and visually inspect results in SeeSAR once HPSee notifies you that processing is complete.

Minimum Hardware Requirements

• Logical CPU: 32 cores
• Disk Space: 500 GB to store all generated data
• Memory (RAM): 2 GB per logical CPU core

HPSee is deployed on-premise on hardware of the user's choice and integrates seamlessly with BioSolveIT's broader suite of drug discovery tools, including SeeSAR, infiniSee, and components such as FlexX docking, HYDE scoring, and Chemical Space Docking®. It is designed to make high-performance virtual screening universally accessible across research teams, regardless of computational background.