Lack of safety and efficacy are the two major unwanted biological responses that play as critical bottlenecks for the success of drug candidates in drug discovery and development. Conventional systems and methods involve ineffective exploration and use of chemical information space and thereby, may fail to address safety and efficacy issues. Embodiments of the present disclosure provides an effective solution to the above bottle-necks with the effective exploration/search of chemical information space using effective statistical techniques that yield meaningful chemical information comprising relevant descriptors, fingerprints, fragments, optimized set of structural images, and the like. Further, it provides robust predictive models for the biological response, example renal toxicity using the selected chemical information in an automated manner for a given experimental data and alerts/rules that can be successfully employed to address failures of drug candidates during discovery and development.