The Structure - Inhibitory Activity Relationships Study in a Series of Cyclooxygenase-2 Inhibitors: A Combined Electronic-Topological and Neural Networks Approach

Author(s): A. Dimoglo, V. Kovalishyn, N. Shvets, V. Ahsen

Journal Name: Mini-Reviews in Medicinal Chemistry

Volume 5 , Issue 10 , 2005

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Structure-activity relationships study was performed for a few series of cyclooxygenase-2 (COX-2) inhibitors by using the Electronic-Topological Method combined with Neural Networks (ETM-NN). Specific molecular fragments were found for active compounds (activity features) from both series by the ETM application. After this, a system of prognosis was developed as the result of training Kohonens selforganizing maps (SOM) by the fragments. From the detailed analysis of all compounds under study, requirements necessary for a compound to be COX-2 inhibitor were formulated. The analysis showed that any requirements violation for a molecule resulted in a considerable decrease or even complete loss of its activity. The found activity features identified correctly different marketed drugs and new compounds that had passed pre-clinical and clinical trials; this fact confirms the workability of the system developed for the COX-2 inhibitory activity prediction.

Keywords: cox inhibitors, structure-activity relationships, electronic-topological method, neural networks

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Article Details

Year: 2005
Page: [879 - 892]
Pages: 14
DOI: 10.2174/138955705774329537
Price: $65

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