Ollivier persistent Ricci curvature-based machine learning for the protein-ligand binding affinity prediction

• Main Authors: Wee, Junjie, Xia, Kelin
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Mathematics; Metric-Measure-Spaces; Aided Drug Design
• Online Access: https://hdl.handle.net/10356/160294
• Institution: Nanyang Technological University

Efficient molecular featurization is one of the major issues for machine learning models in drug design. Here, we propose a persistent Ricci curvature (PRC), in particular, Ollivier PRC (OPRC), for the molecular featurization and feature engineering, for the first time. The filtration process propos...