Dowker complex based machine learning (DCML) models for protein-ligand binding affinity prediction
Table 3
The PCCs and RMSEs (pKd/pKi) for our DC-GBT models in three test cases, i.e., PDBbind-v2007, PDBbind-v2013 and PDBbind-v2016.
Three DC-GBT models are considered with features from different types of bipartite graphs. The DC-GBT(Dist) model uses features from distance-based bipartite graphs; The DC-GBT(Chrg) model uses features from electrostatic-based bipartite graphs; The DC-GBT(Dist+Chrg) model uses features from both distance-based bipartite graphs and electrostatic-based bipartite graphs.