Soft Computing in the Design of Nontoxic Chemicals
| Autor: | Janardhan Velga, Mendel Trachtman, Ashish Garg, Charles W. Bock, Les M. Sztandera |
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| Rok vydání: | 2003 |
| Předmět: |
Soft computing
Artificial neural network Chemistry Computer science business.industry Process (engineering) General Medicine General Chemistry Computer Science Applications Computational Theory and Mathematics Molecular descriptor Neural network architecture Biochemical engineering Artificial intelligence business Information Systems |
| Zdroj: | Journal of Chemical Information and Computer Sciences. 43:189-198 |
| ISSN: | 1520-5142 0095-2338 |
| Popis: | This research focuses on the use of soft computing to aid in the development of novel, state-of-the-art, nontoxic dyes which are of commercial importance to the U.S. textile industry. Where appropriate, modern molecular orbital (MO) and density functional (DF) techniques are employed to establish the necessary databases of molecular properties to be used in conjunction with the neural network approach. In this research, we focused on the following: (1) using molecular modeling to establish databases of various molecular properties of azo dyes required as input for our neural network approach; (2) designing and implementing a neural network architecture suitable to process these databases; and (3) investigating combinations of molecular descriptors needed to predict various properties of the azo dyes. |
| Databáze: | OpenAIRE |
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