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A novel workflow for the inverse QSPR problem using multiobjective optimization |
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| Authors: | Nathan Brown Ben McKay Johann Gasteiger |
| Institution: | Avantium Technologies B.V., P.O. Box 2915, 1000 CX Amsterdam, The Netherlands. nathan.brown@novartis.com |
| Abstract: | |
| Keywords: | Inverse QSPR problem QSAR Genetic algorithms De novo design Partial least squares regression |
| 本文献已被 PubMed SpringerLink 等数据库收录！ | |