The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies

DOI10.1007/S10910-013-0302-0zbMath1296.92247OpenAlexW2061394687MaRDI QIDQ460877

Laszlo Tarko

Publication date: 9 October 2014

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-013-0302-0

zbMATH Keywords

molecular similarityQSARShannon entropymolecular diversity

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (2)

Computation of the molecular shapes' similarity and diversity using USR method and general shape index ⋮ Novel criteria for elimination of the outliers in QSPR studies, when the `forward stepwise' procedure is used

Cites Work

• A Mathematical Theory of Communication
• A new manner to use application of Shannon entropy in similarity computation

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