Quantum QSAR for drug discovery

25 April 2025, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Quantitative Structure-Activity Relationship (\texttt{QSAR}) modeling is key in drug discovery, but classical methods face limitations when handling high-dimensional data and capturing complex molecular interactions. This research proposes enhancing \texttt{QSAR} techniques through Quantum Support Vector Machines (\texttt{QSVMs}), which leverage quantum computing principles to process information Hilbert spaces. By using quantum data encoding and quantum kernel functions, we aim to develop more accurate and efficient predictive models.

Keywords

QSAR
classification
drug discovery
support vector machines
quantum kernel

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