Computation of the molecular shapes' similarity and diversity using USR method and general shape index
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Publication:493710
DOI10.1007/S10910-015-0506-6zbMath1331.92169OpenAlexW293911087MaRDI QIDQ493710
Publication date: 4 September 2015
Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1007/s10910-015-0506-6
Measures of information, entropy (94A17) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)
Cites Work
- A Mathematical Theory of Communication
- Molecular fragment shape variation index for functional groups and the holographic properties of electron density
- The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies
- A new manner to use application of Shannon entropy in similarity computation
- QSAR and the ultimate molecular descriptor: The shape of electron density clouds
- Ultrafast shape recognition for similarity search in molecular databases
- A NEW MEASURE OF RANK CORRELATION
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