2009 | Yanli Wang, Jewen Xiao, Tugba O. Suzek, Jian Zhang, Jiayao Wang and Stephen H. Bryant*
PubChem is a public repository for biological properties of small molecules, hosted by the US National Institutes of Health (NIH). The PubChem BioAssay database contains over 700,000 compounds with biological test results. This article introduces a set of web-based tools designed to facilitate and optimize the utility of biological activity information within PubChem. These tools enable rapid data retrieval, integration, and comparison of biological screening results, exploratory structure-activity analysis, and target selectivity examination. The BioAssay Summary service provides a comprehensive description of a bioassay report, while the BioActivity Summary tool aggregates and compares biological outcomes across multiple assays for one or more tested compounds. The Structure-Activity Analysis tool allows users to perform exploratory analysis by clustering compound and assay information, and the Data Table tool supports rapid search and retrieval of test results. Additional tools, such as the Test Result Select tool, Histogram and Scatter Plot tools, and the BLAST search tool, further enhance the analysis capabilities. These utilities aim to make the screening data easily accessible and facilitate the utilization of valuable information for biomedical research.PubChem is a public repository for biological properties of small molecules, hosted by the US National Institutes of Health (NIH). The PubChem BioAssay database contains over 700,000 compounds with biological test results. This article introduces a set of web-based tools designed to facilitate and optimize the utility of biological activity information within PubChem. These tools enable rapid data retrieval, integration, and comparison of biological screening results, exploratory structure-activity analysis, and target selectivity examination. The BioAssay Summary service provides a comprehensive description of a bioassay report, while the BioActivity Summary tool aggregates and compares biological outcomes across multiple assays for one or more tested compounds. The Structure-Activity Analysis tool allows users to perform exploratory analysis by clustering compound and assay information, and the Data Table tool supports rapid search and retrieval of test results. Additional tools, such as the Test Result Select tool, Histogram and Scatter Plot tools, and the BLAST search tool, further enhance the analysis capabilities. These utilities aim to make the screening data easily accessible and facilitate the utilization of valuable information for biomedical research.