Journal Article drug discovery Anti-HIV Agents Darunavir EC 2.7.10.1 EC 2.7.7.- EC 2.7.7.49 EC 3.4.- EC 3.4.23.- EGFR protein, human ErbB Receptors HIV Protease HIV Protease Inhibitors HIV Reverse Transcriptase Peptide Hydrolases Protein Kinase Inhibitors Reverse Transcriptase Inhibitors YO603Y8113 darunavir ensemble learning model epidermal growth factor receptor graph attention mechanism graph neural networks human immunodeficiency virus type‐1 protease important feature interaction profile molecular dynamics simulations multi‐task learning non‐nucleoside reverse transcriptase inhibitors reverse transcriptase, Human immunodeficiency virus 1