Persistent spectral hypergraph based machine learning (PSH-ML) for protein-ligand binding affinity prediction

• Main Authors: Liu, Xiang, Feng, Huitao, Wu, Jie, Xia, Kelin
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Mathematics; Persistent Spectral Hypergraph; Machine Learning
• Online Access: https://hdl.handle.net/10356/160380
• Institution: Nanyang Technological University

Molecular descriptors are essential to not only quantitative structure activity/property relationship (QSAR/QSPR) models, but also machine learning based chemical and biological data analysis. In this paper, we propose persistent spectral hypergraph (PSH) based molecular descriptors or fingerprints...