PubChem as a public resource for drug discovery

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894, USA.
Drug discovery today (Impact Factor: 6.69). 10/2010; 15(23-24):1052-7. DOI: 10.1016/j.drudis.2010.10.003
Source: PubMed


PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structures and 90 million bioactivity outcomes associated with several thousand macromolecular targets. To address the potential utility of this public resource for drug discovery, we systematically summarized the protein targets in PubChem by function, 3D structure and biological pathway. Moreover, we analyzed the potency, selectivity and promiscuity of the bioactive compounds identified for these biological targets, including the chemical probes generated by the NIH Molecular Libraries Program. As a public resource, PubChem lowers the barrier for researchers to advance the development of chemical tools for modulating biological processes and drug candidates for disease treatments.

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Available from: Yanli Wang
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    • "Our method for calculating the drug chemical structure similarity SIM chem (d x , d y ) is based on the 2D chemical fingerprint descriptor of each drug's chemical structure in PubChem (Wang et al., 2009; Li et al., 2010). That is, each drug is represented by a binary fingerprint f (d x ) in which each bit indicates the presence of a predefined chemical structure fragment. "

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    • "The two dimensional structures of all four compounds were shown in Figure.1 [14]. The molecular properties of these compounds were tabulated in Table. 1 [14]. "
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