PubChem: A Large‐Scale Public Chemical Database for Drug Discovery
Sunghwan Kim, Evan Bolton · Methods and principles in medicinal chemistry · 2023
PubChem is a public chemical database that provides information for more than 110 million compounds, collected from hundreds of data sources. A wide variety of chemical information is available in PubChem, including molecular structures and properties, spectral information, drug labeling, clinical trials, chemical vendors, synthesis, journal articles, patents, and many others. Importantly, it contains 293 million bioactivity data points for 3.6 million compounds from 1.4 million bioassays, covering tens of thousands of macromolecule targets. PubChem offers various tools and services that exploit this large amount of chemical data. This chapter provides a brief overview of PubChem data, tools, and services useful for drug discovery.