The Rise and Fall of a Scaffold
- Author(s)
- Barbara Zdrazil, Rajarshi Guha
- 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.
- Organisation(s)
- External organisation(s)
- National Center for Advancing Translational Sciences
- Journal
- Journal of Medicinal Chemistry
- Volume
- 61
- Pages
- 4688-4703
- No. of pages
- 16
- ISSN
- 0022-2623
- DOI
- https://doi.org/10.1021/acs.jmedchem.7b00954
- Publication date
- 06-2018
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 301207 Pharmaceutical chemistry
- ASJC Scopus subject areas
- Molecular Medicine, Drug Discovery
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/the-rise-and-fall-of-a-scaffold(dcbe7ca0-0422-43c2-b24a-c7926853a55c).html