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DFT-based QSAR and Action Mechanism of Phenylalkylamine and Tryptamine Hallucinogens

✍ Scribed by Shaofei Zhang; Yingfang Fan; Zhiying Shi; Suli Cheng

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
161 KB
Volume
29
Category
Article
ISSN
0256-7660

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## Abstract Structure‐activity relationships of 46 P450 2A6 inhibitors were analyzed using the 3D‐QSAR methodology. The analysis was carried out to confront the use of traditional steric and electrostatic fields with that of a number of fields reflecting conceptual DFT properties: electron density,