Fig. 8
From: Machine intelligence-driven framework for optimized hit selection in virtual screening
The representation of optimized hits by PS module. The true positives (TP) identified from PS-driven module of A-HIOT were decoded into molecule IDs, merged with PLIP score (di), and ranked, observing the proposed threshold for the CXCR4 binding interaction profile. The β illustrates the final ranking score for each ligand molecule subjected for optimization; a shows the CXCR4 interaction patterns and participating amino acid residues with its standard ligand (IT1t); b accumulates all four molecules (CHEMBL129, CHEMBL452868, CHEMBL461358, and CHEMBL518501) from independent set administered for optimization coupling interaction patterns and c details the types of interaction and bond formation pattern