TargetGen
target-aware molecular design
Design molecules that fit your pocket.
Load a receptor, pick a site, and let PocketXMol invent ligands in 3D — reranked live by drug-likeness. No CLI. No setup. Just a PDB.
Four steps. One PDB in, ranked ligands out.
Load a structure
Fetch by 4-character PDB ID from the RCSB, or upload your own experimental / predicted receptor. Waters, buffers and cryo-additives are hidden automatically.
Pick a target site
P2Rank detects ligandable cavities in seconds. Native ligands from the PDB are also listed. Prefer manual? Click any atom in the 3D viewer to pin the site.
Generate 3D-aware ligands
PocketXMol (Cell, 2026) samples molecules atom-by-atom, guided by the pocket geometry and chemistry. Every candidate is a real 3D pose, not just a SMILES.
Rerank by constraints
Toggle Lipinski, tune MW/logP/QED, blacklist substructures. Sort by any property. The list re-scores instantly — no re-generation required.