About

GDB-11 enumerates small organic molecules up to 11 atoms of C, N, O and F following simple chemical stability and synthetic feasibility rules.
GDB-13 enumerates small organic molecules up to 13 atoms of C, N, O, S and Cl following simple chemical stability and synthetic feasibility rules. With 977 468 314 structures, GDB-13 is the largest publicly available small organic molecule database to date.
GDB-17 enumerates 166 billion molecules up to 17 atoms of C, N, O, S and halogens.
GDB-20 enumerates small organic molecules up to 20 atoms of C, N, O, S, F, Cl, Br, and I, following simple chemical stability and synthetic feasibility rules. By combining systematic graph enumeration with machine learning–based generation, 12,092,137,338 unique molecules are assembled as part of the newest GDB-20 database, representing a subset of an estimated 32 trillion possible molecules within this chemical space.

How to cite

To cite GDB-11, please reference:

Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physico-chemical properties, compound classes and drug discovery. Fink, T.; Reymond, J.-L. J. Chem. Inf. Model. 2007, 47, 342-353.

Virtual Exploration of the Small Molecule Chemical Universe below 160 Daltons. Fink, T.; Bruggesser, H.; Reymond, J.-L. Angew. Chem. Int. Ed. 2005, 44, 1504-1508.

To cite GDB-13, please reference:

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13. Blum L. C.; Reymond J.-L. J. Am. Chem. Soc., 2009, 131, 8732-8733.

To cite GDB-17, please reference:

Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. Ruddigkeit Lars, van Deursen Ruud, Blum L. C.; Reymond J.-L. J. Chem. Inf. Model., 2012, 52, 2864-2875.

To cite GDB-20, please reference:

Sampling a GDB-20 Database of 32 Trillion Drug-Like Molecules by Generative Artificial Intelligence. Buehler Ye, Javor Sacha, and Reymond Jean-Louis. ChemRxiv, 2026.

Download

The GDB databases are hosted on the open-access repository Zenodo. You can download the databases and subsets of it using the links below. All the molecules are stored in dearomatized, canonized SMILES format and compressed as tar/gz archive (for Windows users: Download 7-zip to open archives). To see the structures in drawing format, we suggest MarvinView, a free chemical structure viewer from ChemAxon.

Tagsfree Encoding System for Combinatorial Peptide Libraries

About

TAGSFREE is a program for designing split-and-mix peptide libraries that can be decoded by amino acid analysis. The analysis is independent of peptide topology (linear, branched, cyclic) and amino acid type (natural or non-natural, including beta-amino acids).

How to cite

Any work based on the TAGSFREE method must cite the following publications:

A General Method for Designing Combinatorial Peptide Libraries Decodable by Amino Acid Analysis. Kofoed J.; Reymond J.-L. J. Comb. Chem. 2007, 9, 1046-1052.

Identification of protease substrates by combinatorial profiling on tentagel beads. Kofoed J.; Reymond J.-L. Chem. Commun. 2007, 48, 4453-4455.