Chapter 16. Small-molecule Bioactivity Databases

The past decade has seen an increased availability of databases with both molecular structures and bioactivity (e.g. binding affinity data) curated from publications or submitted by high throughput screening centers. Early collections of curated data, such as BindingDB or ChemBank, were initially eclipsed by PubChem, ChEMBL and commercial literature databases. In 2016, there are now many smaller focused databases that are freely available, such as the GtoPdb and the public data in Collaborative Drug Discovery (CDD) Vault. In this chapter, we will describe why these types of databases are important, what they can be used for and some of the issues we need to be aware of. The reader will learn more about the evolution of these databases, how they benefit the scientific community and potential improvements that could be made to make them more accessible.