Abstract: A system and method for selecting candidate drug compounds for a disorder through Artificial Intelligence (AI)-based drug repurposing is disclosed. The method includes extracting data including target protein-protein interaction complex corresponding to disorder from databases through Natural Language Processing (NLP) algorithm; generating semantic knowledge graph for disorder based on extracted data to identify a set of lead compounds; assigning initial rank to each of set of lead compounds based on historical clinical information and semantic knowledge graph, through predictive model; for each of set of lead compounds, determining binding affinity score through AI-based encoder-decoder model; determining molecular structure stability score based on interaction of molecular structures through deep learning model; and assigning final rank to each of set of lead compounds based on binding affinity score, molecular structure stability score, and intermediate clinical trial data.