How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
Abstract
Although thousands of quantitative structure-activity and structure-property relationships (QSARs/QSPRs) have been published, as well as numerous papers on the correct procedures for QSAR/QSPR analysis, many analyses are still carried out incorrectly, or in a less than satisfactory manner. We have identified 21 types of error that continue to be perpetrated in the QSAR/QSPR literature, and each of these is discussed, with examples (including some of our own). Where appropriate, we make recommendations for avoiding errors and for improving and enhancing QSAR/QSPR analyses.
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Rigorous model validation prior to prediction and the importance of rigor in modeling protocols have been articulated in seminal QSAR publications and have already been adopted as regulatory requirements.
“Similarly, rigorous model validation prior to prediction14 and the importance of rigor in modeling protocols291 have been articulated in several seminal publications in QSAR field292 and have already been adopted as regulatory requirements.84”
From QSAR without borders (2020) · cites this paper as [291]
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References 105 · Cited by 468
- Authors
- Dearden, J. C., Cronin, M. T. D., & Kaiser, K. L. E.
- Affiliations
- Liverpool John Moores University (GB)
- Corresponding author
- Dearden, J.C.
- ORCID
- Cronin, M.T.D.
- Venue
- SAR and QSAR in Environmental Research
- Publisher
- Informa UK Limited
- Published
- 2009-04
- Volume
- 20
- Issue
- 3-4
- Pages
- 241-266
- ISSN
- 1026-776X (ISSN-L)
- 1062-936X
- 1029-046X
- OpenAlex
- W1972650408
- Cited by
- 468
- References
- 105
- Citations by year
- 2026: 11 · 2025: 15 · 2024: 27 · 2023: 40 · 2022: 30 · 2021: 41 · 2020: 37 · 2019: 35 · 2018: 38 · 2017: 23 · 2016: 31 · 2015: 24 · 2014: 30 · 2013: 18 · 2012: 19
- FWCI
- 21.80
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- SAR and QSAR in environmental research (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Mathematics › Geometry and Topology › Graph theory and applications
- Keywords
- QSAR, QSPR
- MeSH terms
- Pharmacology, Toxicology, Quantitative Structure-Activity Relationship
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