Journal
CHEMICAL BIOLOGY & DRUG DESIGN
Volume 71, Issue 4, Pages 352-362Publisher
WILEY
DOI: 10.1111/j.1747-0285.2008.00643.x
Keywords
aromatic; AM1; density functional theory; flip regression; orbital nodes; phenylisopropylamines; quantitative structure-activity relationship
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The aim of this study is to provide an initial indication regarding the scope and limitations of some state-of-the-art methods in computational chemistry, including semiempirical (AM1) and density functional theory (B3LYP), in the flip regression procedure applied to the inhibition of phenyliso-propylamines. The results show that the models established based on the density functional theory-B3LYP are better than that based on semiempirical method (AM1). It is demonstrated that electron-rich ring systems and highest occupied molecular orbital levels tended to increase activity. In this contribution, it is shown that the orientation of nodes in their occupied a orbitals, and also the energies of these orbitals explain a further large portion of the variance in their inhibitory activity.
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