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SCORE is an empirical method developed for estimating the binding affinity of protein-ligand complex with known three-dimensional structure. It uses a linear scoring function to describe the binding free energy, which includes terms to account for van der Waals contact, metal-ligand bonding, hydrogen bonding, hydrophobic effect, and deformational change happened upon the binding process. The coefficients of each term are obtained by multivariate regressional analysis of 170 protein-ligand complexes. The scoring function reproduces the binding free energies of the whole training set with a standard deviation of only 6.3 kJ/mol.

Current Version:   2.0

License Type:   Free

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