Combined electronic-topological and neural networks study of some hydroxysemicarbazides as potential antitumor agents
| Autor: | Nathaly Shvets, Fatma Kandemirli, Anatoly Dimoglo, Vasyl Kovalishyn |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Self-organizing map
Models Molecular Artificial neural network Computer science Contiguity Antineoplastic Agents Computer Graphics and Computer-Aided Design Semicarbazides Structure-Activity Relationship Materials Chemistry Neural Networks Computer Physical and Theoretical Chemistry Electronics Biological system Algorithm Spectroscopy Schiff Bases |
| Zdroj: | Journal of molecular graphicsmodelling. 25(1) |
| ISSN: | 1093-3263 |
| Popis: | Structure-activity relationships study was performed for a series of Schiff bases hydroxysemicarbazide as potential antitumor agents by using the electronic-topological method combined with neural networks (ETM-NN). Data for the approach were obtained from conformational and quantum-chemical calculations and arranged first as matrices called electronic-topological matrices of contiguity, by one for each compound. Then specific molecular fragments were found for active compounds ('activity features') from the ETM application. After this, a system of prognosis was developed as the result of training the Kohonen self-organizing maps (SOM) by the most significant fragments. |
| Databáze: | OpenAIRE |
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