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Functional elucidation of proteins is one of the essential tasks in biology. Function of a protein, specifically, small ligand molecules that bind to a protein, can be predicted by finding similar local surface regions in binding sites of known proteins. Here, we developed an alignment free local surface comparison method for predicting a ligand molecule which binds to a query protein.
The developed method can be applied for rapid searching of drug molecules that bind to a binding pocket of a target protein. Vs Daisuke Kihara, Binding ligand prediction by comparing local surface patches of potential pocket regions.
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Last date updated on February, 2021