Scoring the Receptor-Ligand Binding Affinities

Introduction: 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.

Although SCORE follows the pioneering idea of H.J.Bohm, it gives considerably better result. It could be applied to screening the database, searching hits, or ranking the results of de novo drug design programs. An innovation of this method is the introduction of atomic binding score, which allows the researcher to inspect and optimize the lead compound in a rational way.

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This is the online version of SCORE programs, you can also download the SCORE programs in our download site.

Reference to SCORE 2.01:
1. Wang RX, Liu L, Lai LH*, Tang YQ, SCORE: A new empirical method for estimating the binding affinity of a protein-ligand complex , Journal of Molecular Modeling. 1998,4(12):379-394.

Reference to SCORE 3.0:
1. Pei JF, Wang Q, Zhou JJ, Lai LH*, Estimating protein-ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation , Proteins. 2004,57(4):651-664.
2. Pei JF, Wang Q, Liu ZM, Li QL, Yang K, Lai LH*, PSI-DOCK: towards highly efficient and accurate flexible ligand docking. Proteins. 2006,62(4):934-46.