Systems and methods for discovery and characterization of neuroactive drugs are provided. In some aspects, a method for evaluating an effectiveness of a drug administered to a subject includes receiving neurophysiological data acquired from a subject under an administration of a drug, and analyzing the neurophysiological data to generate signatures indicative of brain states induced by the drug. The method also includes correlating the generated signatures with a database comprising information associated with a plurality of drug profiles, and determining, using the information, a molecular activity profile for the drug. The method further includes generating a report indicative of the effectiveness of the drug using the molecular activity profile.
