In silico screening device, and, in silico screening methods

摘要

The present invention, which comprises a compound database created by extracting the candidate compound for each compound fingerprints according to the atoms of a plurality of compounds to bind to the family protein conformation and the target protein is identical or similar known For binding compound, to create a binding compound fingerprint set by extracting the compound fingerprints with three-dimensional coordinates that have been converted into the coordinate system of the target protein, the candidate compounds stored in the compound database, the base and three-dimensional coordinates of the binding compound fingerprint set interaction score is based on a root mean square deviation of the compounds fingerprint unit calculated as to be optimized, and is characterized in that to calculate the three-dimensional structure for the target protein of the candidate compound.