Drug discovery teams are beginning to apply non-screening techniques to make early associations between chemical structure and various biological and druggability characteristics of compound series. The increasing availability of multiple data sets and models of target potency, ADME characteristics, and toxicity allows a researcher from any discipline to draw quick associations with multiple endpoints on sets of compounds or chemical scaffolds. Cluster analysis, for instance, can be used to correlate screening potency with data predicted from both freely available and commercially available models. In the future researchers will be able to draw chemical-biological associations 'on-the-fly' using various clustering or similarity techniques to determine whether the proposed toxicity of a drug is related to its chemical structure or its proposed efficacy mechanism. In this review associations are illustrated with target potency data gleaned from the literature associated with CYP450 substrate predictions from GeneGo's MetaDrug.