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How can I estimate the binding affinity of a single ligand molecule?

April 26, 2017affinity Binding estimate ligand molecule

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How can I estimate the binding affinity of a single ligand molecule?

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Maybe you have noticed that LigBuilder gives estimation of the binding affinities of the resultant molecules. It does so by using the SCORE algorithm: Wang, R.; Liu, L.; Lai, L.; Tang, Y. “SCORE: A new empirical method for estimating the binding affinity of a protein-ligand complex”, J.Mol.Model., 1998, 4, 379-394. If you want to estimate the binding affinity of a single ligand molecule to its receptor protein, you may download the SCORE program from our FTP server: ftp://ftp2.ipc.pku.edu.cn/pub/software/score/.