Generalised topological features and machine learning in drug design

• Main Author: Ti, Tze Hong
• Other Authors: Xia Kelin
• Format: Final Year Project
• Language: English
• Published: Nanyang Technological University 2020
• Subjects: Science::Mathematics
• Online Access: https://hdl.handle.net/10356/139051
• Institution: Nanyang Technological University

One of the key steps of drug design is the prediction of binding affinity between a protein and a ligand. This is a task achievable using methods in supervised learning, where a supervised learning algorithm can be trained on a dataset of protein-ligand pairs and their binding affinity. Previous wor...