Abstract / Description of output
Structure activity relationships (SAR) published in journals underpin medicinal chemistry. However, patents contain more SAR data and surface years earlier. While their documents present challenges for data mining, there has been a recent ” big bang” in the availability of extracted chemistry in open databases. Consequently, PubChem now contains 20 million structures from patents, including most of those associated with bioactivity. This chapter covers a selection of resources, tools and tricks that can be used to dig out patent SAR. It also explores intersects between chemistry curated from papers by ChEMBL and automatically extracted from patents by SureChEMBL.
|Title of host publication
|Comprehensive Medicinal Chemistry III
|S. Chackalamannil, D. Rotella, S. Ward
|Published - 1 Jul 2017
Keywords / Materials (for Non-textual outputs)
- patents, sar