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Abstract:
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The idea of “big data” has recently been drawing much attention of the scientific community as well as the general public. An example of big data in Chemistry is the data contained in PubChem, which is a public database of chemical substance descriptions and their biological activities at the National Institutes of Health. PubChem is a sizeable system with 235 million depositor-provided substance descriptions, 96 million unique chemical structures, 1.1 million biological assays, and 268 million biological activity result outcomes. It also contains significant amounts of scientific research data and the inter-relationships between chemicals, proteins, genes, scientific literature, patents and more. PubChem resources have been used in many studies for developing bioactivity and toxicity prediction models, discovering multi-target ligands, and identifying new macromolecule targets of compounds (for drug-repurposing or off-target side effect prediction). This presentation provides an overview of how PubChem’s data, tools, and services can be used for bioassay data analysis and virtual screening (VS) and discusses important aspects of exploiting PubChem for drug discovery.
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