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Evaluating molecular asymmetry
A method for calculating the asymmetry parameters of molecules based on Avnir’s CSM approach combined with the “dissymmetry function” method is...
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Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach
A novel approach to computer-aided molecular design is illustrated. This approach is based on the calculation of the spectral moments of the bond...
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Three-dimensional Pharmacophore Hypotheses for the Locust Neuronal Octopamine Receptor (OAR3): 1. Antagonists
Three-dimensional pharmacophore hypotheses were built from a set of 17 mianserin-like antagonists against octopamine receptor class 3 (OAR3) in...
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EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis
A new descriptor of molecular structure, EVA, for use in the derivation of robustly predictive QSAR relationships is described. It is based on...
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Ultraviolet absorption spectra of all 209 polychlorinated biphenyls evaluated by principal component analysis
The ultraviolet absorption spectra of all 209 polychlorinated biphenyls (PCBs) were recorded in the range 200–300 nm and displayed two important...
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Modelling steric effects in DNA-binding platinum(II)-am(m)ine complexes
A repulsive energy strategy has been employed in an attempt to delineate the steric contribution to the biological profile of a variety of...
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Computer simulation studies of surfactant systems
Traditionally, surfactant research in industry has relied almost exclusively on experiments. Lately, we have attempted in our laboratory to use...
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QSPR approach to the calculation of rate constants of homolysis of nitro compounds in different states of aggregation
A method based on the QSPR approach is used for estimation and prediction of the rate constants of homolysis of C-C and C-N bonds of nitro compounds...
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On the Harary index for the characterization of chemical graphs
A novel topological index for the characterization of chemical graphs, derived from the reciprocal distance matrix and named the Harary index in...
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A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists
A simple and computationally nonintensive technique based on principal component analysis of 3D fields to derive theoretical descriptors is...
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Computational Aspects in Supramolecular Chemistry: Chiral Discrimination in Chromatography
The supramolecular assemblies that form during chiral chromatographic resolution of enantiomers are diastereomeric. A variety of computational...
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Molecular design of heterocycles. 4. Utilization of computers in the chemistry of heterocycles (review)
Fundamental principals of the utilization of computers in the design of heterocyclic structures and reactions are examined and systematized in this...
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Design of Polymeric Adsorbents for Food and Chemical Processing
The usage of polymeric adsorbents for purification and bulk separations is increasing in the food and chemical industries due to the reliability,...
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Comparability graphs and molecular properties: IV. Generalizations and applications
The development of a recently proposed method for calculating molecular properties is outlined. The approach is based on the idea of constructing...
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On the three-dimensional wiener number
A novel approach to the Wiener number is described. Iï is based on the distance matrix in which topographic (geometric) distances rather than...