Topology based machine learning models for drug design

• Main Author: Kang, Hwee Young
• Other Authors: Xia Kelin
• Format: Final Year Project
• Language: English
• Published: Nanyang Technological University 2020
• Subjects: Science::Mathematics
• Online Access: https://hdl.handle.net/10356/139100
• Institution: Nanyang Technological University

Binding affinity prediction from protein-ligand complex is a problem of interest as it is a key step in drug design. A good model for binding affinity prediction can help to lower time needed and cost of drug design. The binding affinity problem is unlike traditional machine learning tasks. Each pro...