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[17] Other Approaches Do Exist with Promising Direct 3D Database Searching with Potency Predictions, Such as Pseudo-Receptor Modeling, the Catalyst Suite, and Post3D-Searching CoMFA. However, They Are Limited in Speed, and Perhaps, Range of Applicability.

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• TITLE: 3D-QSAR Topomer CoMFA Studies on 10 N-Substituted Acridone Derivatives

  AUTHORS: Adeayo O. Ajala, Cosmas O. Okoro

  KEYWORDS: Acridone; Topomer; Acyclic; CoMFA; Cross-Validated; SAR

  JOURNAL NAME: Open Journal of Medicinal Chemistry, Vol.2 No.3, September 27, 2012

  ABSTRACT: Topomer CoMFA models have been used to optimize the potency of 15 biologically active acridone derivatives se- lected from the literature. Their 3D chemical structures were sliced into three acyclic R groups, to produce a fragment that is present in each training set. The analysis was successful with 3 as the number of components that provided the highest q2 results: q2 is 0.56, which is the cross-validated coefficient for the specified number of components, giving rise to 0.37 standard error of estimate (q2 stderr), and a conventional coefficient (r2) of 0.82, whose standard error of estimate is 0.24. These results provide structure-activity relationship (sar) among the compounds. The result of the To-pomer CoMFA studies was used to design novel derivatives for future studies.