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Drybench Molecule

Draw or paste a molecule and see how drug-like it is, beside 2,197 approved drugs.

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Sources

Where the data in this workspace comes from, and the licence each source is used under.

ChEMBL 37 (opens in a new tab)
CC BY-SA 3.0
Approved small-molecule drugs: structures, names, ChEMBL approval years (first_approval), withdrawal flags and route-of-administration flags (oral, parenteral, topical), which colour the map. The derived library file is shared under the same licence.
PubChem PUG REST (NCBI) (opens in a new tab)
No NCBI restrictions; depositor terms may apply
Looks up a structure by name when the name is not in the library. Fetched live at your request; nothing from PubChem is stored or shipped. NCBI places no restrictions on the data, but some depositors may claim rights (see NCBI's disclaimer and copyright notice, linked beside every PubChem result).
RDKit and RDKit.js 2026.03.6 (opens in a new tab)
BSD-3-Clause
Descriptors, depictions, fingerprints and substructure search in the browser; QED.py and the PAINS filter definitions ported from it.
InChI (bundled in RDKit.js) (opens in a new tab)
MIT
Standard InChIKeys, to recognise a library drug drawn as a different tautomer or salt form.
OpenChemLib JS 9.25.0 (opens in a new tab)
BSD-3-Clause
Structure editor, 3D conformer generation and MMFF94s+ minimisation, including its torsion and force-field tables.
3Dmol.js 2.5.5 (opens in a new tab)
BSD-3-Clause
3D display of the conformer.
QED: Bickerton et al. 2012 (opens in a new tab)
Method (cited)
Quantitative estimate of drug-likeness. Nat Chem 2012;4:90-98.
PAINS: Baell and Holloway 2010 (opens in a new tab)
Method (cited)
Pan-assay interference substructure filters. J Med Chem 2010;53:2719-2740.
Rule of 5 and Veber's rules (opens in a new tab)
Methods (cited)
Lipinski et al. Adv Drug Deliv Rev 1997;23:3-25, reprinted 2001;46:3-26. Veber et al. J Med Chem 2002;45:2615-2623.
Crippen logP, TPSA and Morgan fingerprints (opens in a new tab)
Methods (cited)
Wildman SA, Crippen GM. J Chem Inf Comput Sci 1999;39:868-873 (logP). Ertl P, Rohde B, Selzer P. J Med Chem 2000;43:3714-3717 (topological polar surface area). Rogers D, Hahn M. J Chem Inf Model 2010;50:742-754 (extended-connectivity fingerprints, which Morgan fingerprints implement).