Researchers are now able to tackle more complex problems and chemical applications using computational and theoretical methods. Quantum computing promises to transform the way we address challenging questions in chemistry, thanks to its higher levels of efficiency and accuracy. Novel algorithms and the increasing ability to perform more complex and lower-cost quantum mechanical (QM) calculations, due to advances in computer hardware, have enabled the application of QM-based structure-based drug design and the successful emergence of QM/MM and QM-based machine learning methods (QML). From aiding in drug design to predicting interactions between proposed drugs and their targets, quantum computing has revolutionized the way chemists are advancing drug development. In celebration of UNESCO’s International Year of Quantum, this interdisciplinary session at the ACS Fall 2025 Meeting aims to bring together researchers from industry, academia, government, and other backgrounds to share their expertise and experience applying quantum computing to fuel advancements in the drug discovery field and propose strategies for addressing existing challenges.
