Russian Journal

ISSN 0042-8809

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Issue:
Volume 52, issue 1

Title: QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIPS OF CYCLIN-DEPENDENT KINASE 1 INHIBITORS

Authors: A.V. Zakharov, A.A. Lagunin, D.A. Filimonov, V.V. Poroikov

Address:

Abstract:
A new approach for quantitative structure – activity relationships based on MNA descriptors, fuzzy gradation method and self-consistent regression has been proposed. This approach has been realized in the computer program GUSAR (General Unrestricted Structure Activity Relationships). Our method has been validated on CDK1 inhibitors. Prediction accuracy is comparable with popular methods of 3D QSAR: CoMFA and CoMSIA. However, in contrast to CoMFA and CoMSIA, GUSAR approach does not require information about 3D structure of enzyme and ligand. Application of GUSAR method for heterogeneous training sets has been shown.

Key words: CDK1 inhibitors, QSAR, Self-consistent regression, computer prediction.

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