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| - Improvement of Protein-Compound Docking Scores by Using Amino-Acid SequenceSimilarities of Proteins
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| Abstract
| - The low accuracy of predicted docking scores is critical at in silico drug screening. In order to improve theaccuracy of docking scores, we approximated the protein-compound binding free energy as a linearcombination of the raw docking scores of a target compound with many different protein pockets. Thecoefficients of the linear combination were estimated by the similarities among proteins, simply by usingthe amino-acid sequence similarities or identities of the proteins. This method was applied to in silico screeningof the active compounds of five target proteins, and it increased the hit ratio by approximately four to fivetimes compared to that given only by the raw docking scores in every case. The hit ratio also became robustagainst differences of target proteins.
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