Molecular Shape Descriptors. 2. Quantitative Structure-Activity Relationships Based Upon Three-Dimensional Molecular Shape Descriptor
نویسندگان
چکیده
منابع مشابه
Molecular Shape Descriptors . 1 . Three - Dimensional Molecular Shape Descriptor
The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(a, /?); NOV(/?, a)], where OV and NOV represent the overlapping and, respectively, the nonoverlapping van der Waals volumes of the mo...
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A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descriptors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of p...
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ژورنال
عنوان ژورنال: Zeitschrift für Naturforschung A
سال: 1985
ISSN: 1865-7109,0932-0784
DOI: 10.1515/zna-1985-1107