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J Med Chem. 2018 Jun 14;61(11):4688-4703. doi: 10.1021/acs.jmedchem.7b00954. Epub 2017 Dec 27.

The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature.

Author information

1
Department of Pharmaceutical Chemistry, Division of Drug Design and Medicinal Chemistry , University of Vienna , Althanstra├če 14 , A-1090 Vienna , Austria.
2
Division of Preclinical Innovation, National Center for Advancing Translational Sciences (NCATS) , National Institutes of Health (NIH) , 9800 Medical Center Drive , Rockville , Maryland 20850 , United States.

Abstract

Scaffolds are a core concept in medicinal chemistry, and they can be the focus of multiple independent development efforts over an extended period. Thus, scaffold associated properties can vary over time, possibly showing consistently increasing or decreasing trends. We posit that such trends characterize the attention that the community pays to a scaffold. In this study, we employed data from ChEMBL20 to examine the evolution of scaffold features, such as enumerated compounds, biological activity, and liabilities, over 17 years. Our analysis highlights that certain properties such as enumerated compounds, but not liabilities, show statistically significant increasing trends for some scaffolds. We also attempt to explain why a scaffold receives more attention over time and highlight that obvious aspects such as synthetic feasibility do not explicitly drive attention. In summary, trend analyses of scaffold properties could support scaffold selection and prioritization in small molecule development projects.

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