Computation of the molecular shapes' similarity and diversity using USR method and general shape index

DOI10.1007/S10910-015-0506-6MaRDI QIDQ493710zbMATH OpenOpenAlexFDO

Authors Laszlo Tarko

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

zbMATH Keywords

molecular shapemolecular similarityQSAR axiomShannon entropyUSR method

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Measures of information, entropy (94A17)

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Cites work

• A Mathematical Theory of Communication
• A new manner to use application of Shannon entropy in similarity computation
• A NEW MEASURE OF RANK CORRELATION
• Molecular fragment shape variation index for functional groups and the holographic properties of electron density
• QSAR and the ultimate molecular descriptor: The shape of electron density clouds
• The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies
• Ultrafast shape recognition for similarity search in molecular databases

Cited in

(6)

• Putting molecular similarity into context: asymmetric indices for field-based similarity meas\-ures
• The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies
• Ultrafast shape recognition for similarity search in molecular databases
• scientific article; zbMATH DE number 2239306 (Why is no real title available?)
• A new manner to use application of Shannon entropy in similarity computation
• A quantitative representation of molecular surface shape. I: Theory and development of the method

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