BIMSA > Seminar on Bioinformatics Report a paper: Persistent spectral hypergraph based machine learning (PSH-ML) for protein-ligand binding affinity prediction
Report a paper: Persistent spectral hypergraph based machine learning (PSH-ML) for protein-ligand binding affinity prediction
Organizer
Shing Toung Yau
Speaker
Nan Sun
Time
Sunday, October 2, 2022 10:00 AM - 10:30 AM
Venue
Online
Online
Tencent 801 3489 7723 ()
Abstract
This paper was published in the journal, Briefings in Bioinformatics (IF 13.994, JCR Q1), and was written by Professor Jie Wu. This paper proposed persistent spectral hypergraph (PSH) based molecular descriptors or fingerprints for the first time. The PSH-based molecular descriptors are used in the characterization of molecular structures and interactions, and further combined with machine learning models, in particular gradient boosting tree (GBT), for protein-ligand binding affinity prediction. They got good results. I will report it in detail.