An Index of Molecular Flexibility from Kappa Shape Attributes

1989/01/01 by Lemont B. Kier · 1 voice · 3 citations
Computer Science · Chemistry · #Computational Drug Discovery Methods #Free Radicals and Antioxidants #Chemical Thermodynamics and Molecular Structure

paper · doi:10.1002/qsar.19890080307

openalex publication_date 1989/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Abstract An index encoding the structural attribute known as flexibility has been devised based upon the chemical graph. The flexibility definition is based upon the role of molecular size, branching, cycles and heteroatom content. The calculation of the index, phi, uses information from the kappa indexes to encode these contributions. The flexibility index is made equal to the product of kappa‐one and kappa‐two, normalized to the number of atoms in the graph. Examples reveal the structure‐activity potential for the index.

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Discussions

• #descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky Kier flexibility index has been described in Kier, L. B. (1989). An Index of Molecular Flexibility from Kappa Shape [bsky, 0 points, 0 comments]