Compound Searching Device, Compound Searching Method, And Compound Searching Program

Abstract: One aspect of the present invention provides a compound searching device, a compound searching method, and a compound searching program whereby a low-molecular weight compound exhibiting activity and membrane permeability can be efficiently searched. In the compound searching device according to one aspect of the present invention, a processor identifies, as main sites, some sites of a ligand at which the proportion of the binding force to a target protein is equal to or greater than a specified value, and calculates, within a feature amount relating to the degree of accumulation of amino acids on the ligand, a partial feature amount derived from the main sites. The processor also calculates the degree of similarity between said feature amount of a search target compound and the partial feature amount. The processor associates and outputs, to a recording device and/or a display device, the degree of similarity of the search target compound and information indicating the molecular weight and/or activity of the search target compound.

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