Persistent Path-Spectral (PPS) Based Machine Learning for Protein-Ligand Binding Affinity Prediction
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DOI: 10.1021/acs.jcim.2c01251
Abstract: Molecular descriptors are essential to quantitative structure activity/property relationship (QSAR/QSPR) models and machine learning models. Here we propose persistent path-spectral (PPS), PPS-based molecular descriptors, and PPS-based machine learning model for the prediction of the protein-ligand… read more here.
Keywords: path spectral; pps; machine learning; persistent path ... See more keywords