Pareto Optimization to Accelerate Multi-Objective Virtual Screening
The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit strong binding affinity for a target protein, minimal off-target interactions, and suitable pharmacokinetic properties....
| Main Authors: | , , |
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| Format: | Article |
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Royal Society of Chemistry
2024
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| Online Access: | https://hdl.handle.net/1721.1/156714 |