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 targets. Recent work has demonstrated the viability of deep reinforcement learning, generative adversarial networks and auto-encoders. Here, we extend state-of-the-art deep reinforcement learning molecular modification algorithms and, through the integration of molecular docking simulations, apply them to automatically design novel antagonists for the adenosine triphosphate binding site of Plasmodium falciparum phosphatidylinositol 4-kinase, an enzyme essential to the malaria parasite's development within an infected host.

Grantor

Department of Computer Science

Year dc:date.issued

2022

Author dc:creator

• Maccallum, Robert

Advisor dc:contributor.advisor

• Nitschke, Geoff Stuart

• Computer Science

Handle dc:identifier.uri

http://hdl.handle.net/11427/37496

OAI identifier oai:identifier

oai:open.uct.ac.za:11427/37496