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

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. This article is included in the Chemical information channel. science Jürgen Bajorath ( ) Corresponding author: [email protected] Hu Y and Bajorath J. How to cite this article: Analyzing compound activity records and promiscuity degrees in light of publication 2016, (Chem Inf Sci):1227 (doi: ) statistics [version 1; referees: 2 approved] F1000Research 5 10.12688/f1000research.8792.1 © 2016 Hu Y and Bajorath J. This is an open access article distributed under the terms of the , Copyright: Creative Commons Attribution Licence which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The author(s) declared that no grants were involved in supporting this work. Grant information: Competing interests: No competing interests were declared. 06 Jun 2016, (Chem Inf Sci):1227 (doi: ) First published: 5 10.12688/f1000research.8792.1 Referee Status: