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

[ Vol. 5 , Issue. 10 ]


A. Dimoglo, V. Kovalishyn, N. Shvets and V. Ahsen   Pages 879 - 892 ( 14 )


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.


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


Gebze Institute of Technology, PK-141, Gebze/Kocaeli, 41400, Turkey.

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