Files from the paper:

Increasing chemical space coverage by combining empirical and computational fragment screens

by Sarah Barelier, Oliv Eidam, Inbar Fish, Johan Hollander, Francis Figaroa, Ruta Nachane, John J. Irwin, Brian K. Shoichet and Gregg Siegal.

submitted to PNAS, 2014. (final URL / PDF / DOI to be inserted here)

General notes

A. Diverse, commercially-available fragments, substructures of approved drugs

Diverse, commercially-available fragments that are substructures of FDA approved These are substructures of FDA approved drugs (FDA, DrugBank)

fragments_subsetA-1.txt

B - Diverse, commercially-available fragments that are substructures drugs or metabolites

These are substructures of FDA approved drugs or metabolites (FDA, DrugBank, CHEMBL Drugstore, HMDB, MDPI, and MetaCyc)

fragments_subsetB-1.txt

C - Diverse, commercially-available fragments that are substructures of FDA approved drugs, metabolites or natural products

Catalogs include FDA, DrugBank, CHEMBL Drugstore, HMDB, MDPI, MetaCyc, DNP Natural Products, KEGG, Molecular Diversity Preservation International, Human Metabolome Database, Brenda, TCM Database @ Taiwan, MetaCyc, UEFS Natural Products, AnalytiCon Discovery NP, IBScreen NP, Selleck BioChemicals NP, Princeton NP, Ambinter Natural Products, Specs Natural Products, Indofine Natural Products, TimTec Natural Products, MicroSource Natural, Nubbe Natural Products, Prestwick Phytochemicals.

fragments_subsetC-1.txt

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