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Automated Ligand Design in Simulated Molecular Docking - Optimising ligand binding affinity through the application of deep Q-learning to docking simulations
The drug discovery process broadly follows the sequence of high-throughput screening, optimisation, synthesis, testing, and finally, clinical trials. We investigate methods for accelerating this process with machine learning algorithms that can automatically design novel ligands for biological targe...
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| Format: | Thesis |
| Language: | English |
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Department of Computer Science
2023
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