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QI: Fachverband Quanteninformation
QI 22: Quantum Simulation I
QI 22.2: Talk
Thursday, March 21, 2024, 10:00–10:15, HFT-FT 101
Drug design on quantum computers — •Nikolaj Moll1, Gina-Luca R. Anselmetti1, Matthias Degroote1, Thomas Fox2, Elica Kyoseva1, Raffaele Santagati1, Michael Streif1, and Christofer S. Tautermann2 — 1Quantum Lab, Boehringer Ingelheim, 55218 Ingelheim, Germany — 2Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach, Germany
The current limitations of classical computing methods in accurately describing quantum systems hinder the application of quantum chemistry to drug design. More precise computations replace many labor-intensive experiments, provided the computational cost is lower. Quantum computations could offer key insights into chemical systems, justifying high computational costs in an industrial setting. To significantly impact the pharmaceutical industry, quantum computers must address a broader set of problems, including those involving large protein structures. New methods that balance accuracy and time on quantum computers could be beneficial. Significant advancements in hardware and quantum algorithms have reduced computational costs over the years, sparking optimism for the future use of quantum computing in quantum chemistry. However, harnessing the full potential of quantum computing in the pharmaceutical industry requires further improvements in hardware, error correction codes, and novel algorithms. Several routes exist to achieve these goals and progress these challenges. Open research integrating academia and industry will help make quantum computing an essential tool for designing better drugs faster.
Keywords: quantum algorithms; quantum chemistry