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Table 4 Benchmarking correlations between calculated and experimental binding energies using our model and 15 related methods on 100 protein-ligand complexes.

From: Four-body atomic potential for modeling protein-ligand binding affinity: application to enzyme-inhibitor binding energy prediction

Method Type Correlation coefficient (r)
Our model Knowledge-based 0.66
ITScore Iterative score 0.65
X-Score Empirical 0.64
DFIRE Knowledge-based 0.63
DrugScoreCSD Knowledge-based 0.62
DrugScorePDB Knowledge-based 0.60
Cerius2/PLP Empirical 0.56
SYBYL/G-Score Force-field-based 0.56
SYBYL/D-Score Force-field-based 0.48
SYBYL/ChemScore Empirical 0.47
Cerius2/PMF Knowledge-based 0.40
DOCK/FF Force field 0.40
Cerius2/LUDI Empirical 0.36
Cerius2/Lig-Score Force-field-based 0.35
SYBYL/F-Score Empirical 0.30
AutoDock Force-field-based 0.05