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

• المؤلفون الرئيسيون: Liu, Xiang, Feng, Huitao, Wu, Jie, Xia, Kelin
• مؤلفون آخرون: School of Physical and Mathematical Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2022
• الموضوعات: Science::Mathematics; Persistent Spectral Hypergraph; Machine Learning
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/160380
• المؤسسة: 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...