Method, apparatus, and computer program for predicting interaction of compound and protein

Abstract

Provided are a method, an apparatus, and a computer program for predicting interaction between a compound and a protein. A method for predicting interaction between a compound and a protein according to some embodiments of the present disclosure may comprises the steps of: acquiring learning data composed of compound data for learning, protein data for learning, and interaction scores; constructing a deep-learning model by using the acquired learning data; and predicting interaction of a given compound and protein through the constructed deep-learning model. Through the learning of the deep-learning mode with the exclusion of amino acid sequences associated with protein domains having a negative influence on interactions from amino acid sequences of proteins for learning, the interaction between a given compound and protein in the in vivo environment can be accurately predicted.