An Inverse QSAR Method Based on a Two-Layered Model and Integer Programming
A novel framework for inverse quantitative structure–activity relationships (inverse QSAR) has recently been proposed and developed using both artificial neural networks and mixed integer linear programming. However, classes of chemical graphs treated by the framework are limited. In order to deal w...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-03-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/22/6/2847 |