Input Layer
Target / Query
Define the protein and ligand-bound search context.
About The Platform
About Warhead Hunter
Structure-guided ligand solvent exposure analysis for medicinal chemistry inspection
Warhead Hunter is a web-based tool for mapping atom-level solvent exposure on protein-bound ligands. It helps researchers inspect candidate ligand atoms for warhead installation, linker attachment, chemical expansion, and PROTAC-oriented design while keeping the interpretation grounded in experimentally derived protein-ligand structural context.
Jobs run: 5
MCS models: 331
SASA profiles: 331
Structures exported: 91
Structure Layer
Retrieval
Collect candidate structures and ligand-containing complexes.
Exposure Engine
SASA
Compute ligand exposure in protein-bound context.
Mapping Layer
Atom Mapping
Bridge exposure values to ligand atom identities.
Interpretation
Viewer
Inspect outputs in synchronized 2D and 3D views.
Automation
Outputs
Download bundles, files, and manifests through the API.
What Warhead Hunter Does
Warhead Hunter converts ligand-bound protein structures into interpretable atom-level exposure maps. The application helps users inspect which ligand atoms remain solvent accessible in the bound state and which atoms appear more buried against the protein surface.
Why Atom-Level Exposure Matters
When a ligand binds to a protein, some atoms become shielded by the binding site while others remain exposed to solvent. Those exposed atoms can be useful starting points for medicinal chemistry inspection when researchers are considering warhead installation, linker attachment, substituent growth, or PROTAC-oriented design.
Warhead Hunter helps inspect candidate positions. It does not guarantee that a highlighted atom is synthetically accessible, potency-preserving, or optimal for a given degrader or covalent inhibitor program.
Core Capabilities
- Computes atom-level ligand SASA in protein-bound structural context.
- Maps exposure values onto 2D and 3D ligand views.
- Supports candidate modification-site inspection for warhead and linker-oriented medicinal chemistry workflows.
- Serves PDB, SDF, SVG, CSV, and result-manifest style outputs through the browser and API layer.
Scientific Foundation
The platform is designed around the idea that ligand solvent exposure can provide a useful, structure-guided first-pass lens for modification-site inspection. Warhead Hunter focuses on exposure mapping and interpretation rather than claiming predictive certainty about the best attachment site or final chemical outcome.
Software Workflow
A typical run begins with a target label, an RCSB/PDB-oriented search phrase, and an optional FASTA sequence. The application retrieves candidate structures, filters ligand-containing complexes, prepares bound structures, computes atom-level SASA, generates mapping artifacts, and presents synchronized result views in the browser.
Move From Platform Overview To Real Outputs
Launch a new run, inspect completed example jobs, or use the API documentation to retrieve files and bundles programmatically.