Discovery and development of new drugs requires costly expenditures. However, application of computer technology reduces the number of laboratory trials for new drug selection and development, thus at this stage improving both costs and time. From this premise, we sought to evaluate the potency of the phytoconstituent geraniol as a possible drug using results from computational tools Molinspiration, Osiris, and PASS Online. In addition to in silico analysis we used broth microdilution technique to confirm the phytoconstituent’s antifungal potential. The in silico geraniol study showed that it has several possible biological effects in humans, as well as theoretically good oral bioavailability with low risks of mutagenic, tumorigenic orreproductive system damage, however, high risk of being an irritant. The observed antifungal activity against multidrug-resistant strains of Candida makes this organic molecule an excellent candidate in the fight against increasing microbial resistance.