| Autor: |
Dimoglo A; Gebze Institute of Technology, PK-141, Gebze/Kocaeli, 41400, Turkey. dimoglo@gyte.edu.tr., Kovalishyn V, Shvets N, Ahsen V |
| Jazyk: |
angličtina |
| Zdroj: |
Mini reviews in medicinal chemistry [Mini Rev Med Chem] 2005 Oct; Vol. 5 (10), pp. 879-92. |
| DOI: |
10.2174/138955705774329537 |
| Abstrakt: |
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 Kohonen's self-organizing 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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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