论文信息 - Quantitative Structure‐Activity Relationship (QSAR) Studies Using Electronic Descriptors Calculated from Topological and Molecular Orbital (MO) Methods

Quantitative Structure‐Activity Relationship (QSAR) Studies Using Electronic Descriptors Calculated from Topological and Molecular Orbital (MO) Methods

The performance of certain electronic descriptors rapidly calculated by a topology-based method has been compared with those computed by time-consuming MO methods for QSAR studies on mutagenicity of a set of triazenes. The highly significant correlations obtained in the two cases not only are of excellently comparable statistical quality but also support the same mechanism of mutagenicity.

Vijay K. Gombar | Kurt Enslein | K. Enslein | V. Gombar

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