Molecule Browser
5,238,909 total across 3 layersThree-layer molecule pipeline. Designed = curated candidates scored end-to-end (QED, BBB, Lipinski, DiffDock). Seeds = compound library with ADMET predictions (ChEMBL, ZINC22, Enamine kinase/CNS/diversity/epigenetics, MMP-optimised). Catalog = purchasable bulk catalog (Enamine liquid stock, ZINC22 g-purchasable, ChEMBL extended) used as a search space for similarity-based hit expansion.
▶How does Three Molecule Layers work?
Designed (54,750 molecules) — AI-generated candidates scored end-to-end. Sources: PocketXMol pocket-conditional diffusion (LIMK2 DFG-out + ATP site), MolMIM/GenMol scaffold decoration. Each row has QED, BBB-permeable flag, Lipinski-pass flag, and DiffDock confidence where available.
Seeds (999,193 seeds, 999,193 ADMET-scored) — ChEMBL bioactive series, ZINC22 lead-like subsets, Enamine focused libraries (kinase / CNS / diversity / epigenetics), and MMP-optimised series. Each seed carries admet_bbb / admet_herg / admet_cyp3a4 / admet_dili / admet_ames predictions when scored.
Catalog (4,184,966 compounds, 47,071 ChEMBL-mapped) — purchasable / readily-orderable bulk space used for similarity search and hit expansion. Schema kept minimal (SMILES + inchikey + source + MW + ref_drug).