A novel PI index and its applications to QSPR/QSAR studies
PV Khadikar, S Karmarkar… - Journal of chemical …, 2001 - ACS Publications
A novel topological index, PI (Padmakar− Ivan index), is derived in this paper. The index is
very simple to calculate and has disseminating power similar to that of the Wiener (W) and …
very simple to calculate and has disseminating power similar to that of the Wiener (W) and …
Wiener-type topological indices
Sažetak A unified approach to the Wiener topological index and its various recent
modifications, is presented. Among these modifications particular attention is paid to the …
modifications, is presented. Among these modifications particular attention is paid to the …
[PDF][PDF] The Szeged index—a success story
I Gutman, AA Dobrynin - Graph Theory Notes NY, 1998 - researchgate.net
In 1994, in the 27th issue of the Graph Theory Notes of New York a paper [1] was published,
in which a novel distance–based graph invariant–eventually named the Szeged index and …
in which a novel distance–based graph invariant–eventually named the Szeged index and …
Cluj matrix invariants
The newly proposed matrix, ℂ𝕁u (unsymmetric Cluj matrix), is examplified for cycle-
containing structures. Its relation with the matrix 𝕊ℤu (unsymmetric Szeged matrix) is …
containing structures. Its relation with the matrix 𝕊ℤu (unsymmetric Szeged matrix) is …
Evaluation in Quantitative Structure− Property Relationship Models of Structural Descriptors Derived from Information-Theory Operators
During the search for new structural descriptors we have defined the information-theory
operators U (M), V (M), X (M), and Y (M), that are computed from atomic invariants and …
operators U (M), V (M), X (M), and Y (M), that are computed from atomic invariants and …
[PDF][PDF] LEL-a Newly Designed Molecular Descriptor.
A correlating study of topological indices TIs provided by TOPOCLUJ software package and
LEL, a newly proposed index built up on the eigenvalues of Laplacian matrix, on thirteen …
LEL, a newly proposed index built up on the eigenvalues of Laplacian matrix, on thirteen …
[PDF][PDF] Quantitative structure-property relationship evaluation of structural descriptors derived from the distance and reverse Wiener matrices
Structural descriptors derived from the molecular graph are widely used in develo**
QSPR and QSAR models, in chemical database searching, drug design, toxicology, virtual …
QSPR and QSAR models, in chemical database searching, drug design, toxicology, virtual …
[PDF][PDF] Modeling molecular properties by Cluj indices
A new approach, leading to a fragmental property index family, FPIF, is presented. Indices
are calculated as local descriptors of some molecular fragments and the global values are …
are calculated as local descriptors of some molecular fragments and the global values are …
Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure− Retention Relationship Models for Alkylphenols in Gas …
Organic compounds containing heteroatoms or multiple bonds can be conveniently
represented as vertex-and edge-weighted molecular graphs. These atom and bond …
represented as vertex-and edge-weighted molecular graphs. These atom and bond …
Szeged fragmental indices
Sažetak Novel Szeged indices, defined on unsymmetric matrices, which collect various
fragmental topological properties, are proposed. They are illustrated on selected graphs …
fragmental topological properties, are proposed. They are illustrated on selected graphs …