Abstract: A method of discovery a drug based on bioactivity data includes extracting, by the analysis apparatus, bioassay data from a bioassay database, classifying, by the analysis apparatus, a plurality of candidate compounds included in the bioassay data into a similar compound group and a dissimilar compound group based on similarity with the target compound, calculating, by the analysis apparatus, a relative activity score (RAS) based on activity information on compounds belonging to the similar compound group and the dissimilar compound group; and selecting, by the analysis apparatus, at least some of the plurality of candidate compounds included in the bioassay data as a drug candidate substance based on the RAS.