Journal Article EC 3.4.23.- HIV Protease HIV Protease Inhibitors 059QF0KO0R Anti-HIV Agents Darunavir EC 2.7.7.- EC 2.7.7.49 EC 3.4.- HIV Reverse Transcriptase Ligands Peptide Hydrolases Protons Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Reverse Transcriptase Inhibitors Water YO603Y8113 darunavir drug discovery ensemble learning model graph neural networks human immunodeficiency virus type‐1 protease important feature interaction profile molecular dynamics simulations non‐nucleoside reverse transcriptase inhibitors reverse transcriptase, Human immunodeficiency virus 1 self‐supervised learning