The structure-inhibitory activity relationships study in a series of cyclooxygenase-2 inhibitors: a combined electronic-topological and neural networks approach
| Autor: | V. Kovalishyn, Anatoly Dimoglo, Vefa Ahsen, N. Shvets |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Pharmacology
Self-organizing map Clinical Trials as Topic Artificial neural network biology Series (mathematics) Cyclooxygenase 2 Inhibitors Stereochemistry Chemistry Chemistry Pharmaceutical Drug Evaluation Preclinical General Medicine Computational biology Inhibitory postsynaptic potential Structure-Activity Relationship Drug Discovery biology.protein Structure–activity relationship Cyclooxygenase Neural Networks Computer Electronics |
| Zdroj: | Mini reviews in medicinal chemistry. 5(10) |
| ISSN: | 1389-5575 |
| Popis: | 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: | OpenAIRE |
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