gP2S

gP2S manages laboratory information for cryogenic electron microscopy (cryoEM) experiments to support reproducible record-keeping, experimental provenance tracking, and structure-based ligand design in drug-discovery workflows.

Key Features:

• Laboratory Information Management (LIMS): Records and links experimental entities across projects, tracking samples from preparation through maps and final atomic models.
• Experimental Metadata and Provenance: Captures grid-level and microscopy session parameters and maintains a lineage of artifacts such as samples, grids, microscopy sessions, and maps.
• Controlled Vocabulary System: Supports user-defined controlled vocabularies for consumables, equipment, protocols, and software to structure metadata.
• Configurable Architecture and Integration: Provides configurable deployment and REST API connectivity to project management tools, protein production tracking systems, small-molecule ligand applications, and automated data collection/storage solutions.
• Project-scale Support for Structure-Based Ligand Design: Facilitates record-keeping and provenance needed for large-scale drug-discovery projects where crystallography may not be feasible.

Scientific Applications:

• CryoEM Workflow Reproducibility: Enables consistent recording of experimental procedures and parameters to support reproducible cryoEM experiments.
• Structure-Based Ligand Design and Drug Discovery: Organizes experimental and provenance data to support ligand design efforts when crystallography is not available.
• Cross-Disciplinary Data Integration: Integrates protein production, small-molecule ligand data, and automated data collection metadata for holistic project management.
• Traceable Model Building: Links microscopy sessions and maps to final atomic models to support downstream structural analysis.

Methodology:

Records experimental metadata and artifact lineage, implements user-defined controlled vocabularies, and exposes REST APIs for integration with external project management, protein production, small-molecule ligand, and automated data collection/storage systems.