Method, device, and computer program for predicting interaction between compound and protein

Abstract

A method, a device, and a computer program for predicting the interaction between a compound and a protein are provided. A method for predicting the interaction between a compound and a protein, according to some embodiments of the present disclosure, may include: acquiring compound data for training, protein data for training, and training data including interaction scores; constructing a deep-learning model by using the acquired training data; and predicting the interaction between the given compound and protein by using the constructed deep-learning model. The interaction between the given compound and protein in an in vivo environment can be accurately predicted by training the deep-learning model, while excluding, from an amino acid sequence of the protein for training, amino acid sequences associated with a protein domain having a negative influence on the interaction.