SAR Knowledge Bases in Drug Discovery

Abstract In recent years the volume of data describing the interactions between small, drug-like molecules and biological targets has dramatically increased. With this data explosion comes the need for electronic mechanisms to store, search and retrieve relevant information for subsequent analysis—and hopefully beneficial insights. The relatively new development that is the primary subject of this review is the availability of databases that contain large amounts of quantitative data characterising the activity of compounds in biological assays. Key features and capabilities of the main databases currently available are summarised, some of the ways in which the information in such databases can be used in drug discovery is discussed, and possible future directions are considered.

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