Analyzing compound activity records and promiscuity degrees in light of publication statistics [version 1; referees: 2 approved]

• Main Authors: Ye Hu, Jürgen Bajorath
• Format: Article
• Language: English
• Published: F1000 Research Ltd 2016-06-01
• Series: F1000Research
• Subjects: Bioinformatics; Biomacromolecule-Ligand Interactions; Macromolecular Chemistry
• Online Access: http://f1000research.com/articles/5-1227/v1

For the generation of contemporary databases of bioactive compounds, activity information is usually extracted from the scientific literature. However, when activity data are analyzed, source publications are typically no longer taken into consideration. Therefore, compound activity data selected from ChEMBL were traced back to thousands of original publications, activity records including compound, assay, and target information were systematically generated, and their distributions across the literature were determined. In addition, publications were categorized on the basis of activity records. Furthermore, compound promiscuity, defined as the ability of small molecules to specifically interact with multiple target proteins, was analyzed in light of publication statistics, thus adding another layer of information to promiscuity assessment. It was shown that the degree of compound promiscuity was not influenced by increasing numbers of source publications. Rather, most non-promiscuous as well as promiscuous compounds, regardless of their degree of promiscuity, originated from single publications, which emerged as a characteristic feature of the medicinal chemistry literature.