IN SILICO SCREENING SYSTEM AND IN SILICO SCREENING METHOD

摘要

It includes compound database that the present invention, which provides a kind of, it is by extracting the compound for the related plural atom of fingerprint that compound generates for each candidate compound, it is characterized in that those of fingerprint extraction binding compounds of the compound are known to combine family protein three-dimensional structure, there is same or similar destination protein, with the target protein for being converted to coordinate system of three-dimensional coordinate, to generate a set of carrier of fingerprint, compound database is stored in for candidate compound, calculate the candidate compound and target protein of three-dimensional structure, keep a set of carrier of three-dimensional coordinate for the fingerprint for calculating fingerprint on the basis of compound of the interaction score value based on root-mean-square deviation unit optimised.