Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 49, Issue 7, Pages 1655-1663Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci900060x
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Funding
- Center for Mathematics (CMUC), University of Coimbra, Portugal
- Federal Ministry for Transport Innovation and Technology (BMVIT)
- Federal Ministry of Economics and Labour/the Federal Ministry of Economy, Family and Youth (BMWA/BMWFJ)
- Tiroler Zukunftsstiftung (TZS)
- State of Styria represented by the Styrian Business Promotion Agency (SFG)
- University for Health Sciences, Medical Informatics and Technology
- BIOCRATES Life Sciences AG
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This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures and, hence, should not be used to investigate molecular descriptors. Instead, an analysis based on real chemical structures is favorable. Further, we find strong hints that molecular descriptors can be partitioned into distinct classes capturing complementary information.
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