ZINC compound database

Figure 11.9 Practical selectivity searching. The diagram summarizes the results of selectivity searching for cathepsin K inhibitors, compound selection, and acquisition. As the compound database, a subset of the ZINC database was used [29].

Irwin, J. J., Shoichet, B. K. ZINC - a free database of commercially available compounds for virtual screening. J. 

In the February 2005 version of the CSD database, 349 strnctures containing one or more direct zinc-carbon interactions have been found (excluding strnctnres containing the Zn—CN structural motif). Together with the gas-phase data, this means that at that date a total of 354 molecular structures had been determined. Of these strnctnres a large majority (225) deals with compounds in which 4-coordinate zinc is present. 

ZINC (Irwin and Shoichet, 2005) is a freely accessible database of increasing use in virtual screening and other computational applications. ZINC contains over 8 million purchasable compounds and it is a very attractive source of compounds to perform chemoinformatic comparisons with other collections. 

The MMsINC database (Masciocchi et al., 2009) is a public web-based resource with more than 4 million nonredundant compounds for virtual screening and other computational applications. Substructure and similarity searching can be performed. MMsINC is linked to other databases such as FDA, PubChem, Protein Data Bank, and ZINC. 

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