Current strategies for searching through structure and chemical compound databases

Grzegorz FIC*, Mariusz SKOMRA, Barbara DĘBSKA – Faculty of Chemistry, Rzeszow University of Technology, Rzeszów, Poland
Please cite as: CHEMIK 2016, 70, 8, 410–418

Modern databases which contain chemical compound structures are characterized by a large increase of information. Table 1 shows the increase of data in Pubchem database over the last years. This base originated in 2004 and is managed by the National Center for Biotechnology Information (NCBI) at the US National Institutes of Health (NIH). Currently, it has the largest free of charge dataset of chemical structures in the world. Pubchem consists of three bases which contain information about small molecules (less than 1000 atoms and bonds). PubChem Substance contains information about substances (such as mixtures, extracts, and complex compounds) from many other databases, PubChem Compound contains information about chemical structures in PubChem Substance, and PubChem BioAssay contains information about screening results for bioactivity (sets of tested substances are between one and several hundred thousand).

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