Topological Indices and Related Descriptors in QSAR and QSPR Edited by James Devillers & Alexandru T. Balaban. Gordon and Breach Science Publishers …
DJ Klein - Journal of Chemical Information and Computer …, 2002 - ACS Publications
There are several different broad approaches to making correlations between chemical
structure and some desired property or bioactivity (either of which is here spoken of simply …
structure and some desired property or bioactivity (either of which is here spoken of simply …
A virtual screening approach applied to the search for trypanothione reductase inhibitors
A prediction algorithm of the binding affinity of ligands to trypanothione reductase (TR), the
enzyme replacing glutathione reductase in the metabolism of trypanosomatidae, has been …
enzyme replacing glutathione reductase in the metabolism of trypanosomatidae, has been …
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 …
QSAR comparative study of Wiener descriptors for weighted molecular graphs
Quantitative structure− property relationship (QSPR) and quantitative structure− activity
relationship (QSAR) studies use statistical models to compute physical, chemical, or …
relationship (QSAR) studies use statistical models to compute physical, chemical, or …
Computing Hosoya polynomials of graphs from primary subgraphs
The Hosoya polynomial of a graph encompasses many of its metric properties, for instance
the Wiener index (alias average distance) and the hyper-Wiener index. An expression is …
the Wiener index (alias average distance) and the hyper-Wiener index. An expression is …
The graph description of chemical structures
O. Ivanciuc and AT Balaban University “Politehnica” of Bucharest, Department of Organic
Chemistry, Faculty of Industrial Chemistry, Oficiul 12 CP 243, 78100 Bucharest …
Chemistry, Faculty of Industrial Chemistry, Oficiul 12 CP 243, 78100 Bucharest …
[HTML][HTML] Wiener indices of spiro and polyphenyl hexagonal chains
H Deng - Mathematical and Computer Modelling, 2012 - Elsevier
The Wiener index W (G) of a connected graph G is the sum of distances between all pairs of
vertices in G. In this paper, we first give the recurrences or explicit formulae for computing …
vertices in G. In this paper, we first give the recurrences or explicit formulae for computing …
Wiener index extension by counting even/odd graph distances
Chemical structures of organic compounds are characterized numerically by a variety of
structural descriptors, one of the earliest and most widely used being the Wiener index W …
structural descriptors, one of the earliest and most widely used being the Wiener index W …
Neural network based quantitative structural property relations (QSPRs) for predicting boiling points of aliphatic hydrocarbons
Quantitative structural property relations (QSPRs) for boiling points of aliphatic hydrocarbons
were derived using a back-propagation neural network and a modified Fuzzy ARTMAP …
were derived using a back-propagation neural network and a modified Fuzzy ARTMAP …
Determination of lipophilicity of some non-steroidal anti-inflammatory agents and their relationships by using principal component analysis based on thin-layer …
C Sârbu, S Todor - Journal of Chromatography A, 1998 - Elsevier
The relative lipophilicity of ten non-steroidal anti-inflammatory agents have been determined
by reversed-phase thin layer chromatography using different reversed-phase high …
by reversed-phase thin layer chromatography using different reversed-phase high …