Structure-Guided Medicinal Chemistry Platform
Warhead Hunter
Atom-Level Solvent Exposure Mapping for Protein-Bound Ligands
Analyze protein-bound ligands, compute atom-level SASA, and visualize candidate modification sites in synchronized 2D and 3D views. Warhead Hunter helps researchers inspect candidate atoms for warhead installation, linker attachment, chemical expansion, and PROTAC-oriented design.
Input Layer
Exposure Engine
Atom Mapping Layer
Automation Layer
Convert ligand-bound structures into interpretable exposure maps, downloadable result bundles, and API-accessible artifacts for downstream analysis.
Platform Signals
What The Interface Is Built To Surface
Warhead Hunter is designed around a small set of job-derived outputs that help researchers move from structure retrieval to candidate atom inspection quickly.
2D / 3D Mapping
Synchronized views SVG atom maps paired with structural viewersJob Outputs
Download-ready artifacts PDB, SDF, CSV, HTML, manifest, and bundlesWorkflow Story
From Target Input To Interpretable Output
Input
Target
Target label, search phrase, optional FASTA sequence.
Structure Layer
PDB Search
Retrieve ligand-bound structures for inspection.
Exposure Engine
Ligand SASA
Compute atom-level solvent exposure in bound context.
Mapping Layer
Atom Mapping
Map SASA values onto ligand atom records and scaffolds.
Interpretation
2D / 3D Viewer
Inspect atom maps, bound structures, and viewer outputs.
Automation
API Outputs
Download bundles, manifests, structures, and curated examples.
Launch Modes
Choose The Workflow That Matches Your Data
The app supports both automated job launches and manual rendering of prepared mapping files.
Automated Warhead Scan
Start from a target name, structure-search query, and optional FASTA sequence. Warhead Hunter retrieves candidate structures, filters ligand-containing complexes, computes ligand atom SASA, and assembles browser-ready results.
Target name
Search query
FASTA-guided filtering
Manual Data Upload
Upload prepared SASA tables, 2D-to-3D ligand mapping tables, ligand metadata, scaffold assignments, and structure files when you already have processed inputs and want to render them through the Warhead Hunter interface.
SASA CSV
MCS mapping
PDB / CIF structures
Generated Outputs
What Users Get Back
Prepared Structure Files
Cleaned protein-ligand PDB files and ligand SDF outputs for downstream structure inspection.
Exposure Tables
SASA summary tables, atom-level SASA records, ligand metadata, and merged result CSVs.
Visual Artifacts
2D SVG exposure maps, result galleries, HTML viewers, manifests, and downloadable job bundles.
Ready To Inspect Ligand Exposure?
Launch a new Warhead Hunter run, explore completed example jobs, or jump straight into the API layer for job retrieval and file automation.