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

• Main Authors: Meng, Zhenyu, Xia, Kelin
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2021
• Subjects: Science::Biological sciences; Binding Energy; Chemical Analysis
• Online Access: https://hdl.handle.net/10356/151043
• Institution: Nanyang Technological University

Molecular descriptors are essential to not only quantitative structure-activity relationship (QSAR) models but also machine learning–based material, chemical, and biological data analysis. Here, we propose persistent spectral–based machine learning (PerSpect ML) models for drug design. Different fro...