Abstract: A computing system for evaluating candidate molecules for use in candidate compound discovery is described. The system has a non-transitory computer-readable and a processor configured to receive a type of standardized data from at least a database, receive a user query, process each of the standardized data types with one or more trained machine learning models, generate an interactive environment comprising graphical representation of the candidate molecule and candidate compound based on the user query; based on a received a signal from a user, alter a configuration of the candidate compound to allow the user, using virtual reality (VR), augmented reality (AR) or both, to interact with the candidate compound and the plurality of candidate molecules and generate clinical characteristics of the candidate compound based on the further alteration by the user.