In summary, the MORE-Q dataset provides an opportunity to accurately investigate the sensing mechanisms of diverse BOV-receptor systems from a QM perspective. Besides global and local QM properties of monomers and dimer configurations, MORE-Q focuses on relevant binding features such as adsorption energy, charge transfer, and work function changes on graphene substrates. This exhaustive set of QM properties has the potential to enhance the fundamental understanding of the adsorption behavior of BOV molecules. Indeed, by leveraging this knowledge, one can develop robust and transferable machine learning models to predict binding features, which enable a rapid evaluation of sensing performance in molecular systems.