Computer software, namely, computer software for Quantitative Structure-Activity Relationship (QSAR) modeling of Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties; computer software which provides estimates of over 140 Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties; computer software which allows building Quantitative Structure-Property Relationships (QSAR/QSPR) models using in-house and public data sources with a proprietary software program; computer software with an interface that allows one to manipulate and visualize data; computer software which allows for the clustering of compound libraries based upon shared scaffolds; computer software which allows for the generation of virtual compound libraries; computer software which allows for creation of custom rules for risk assessment; computer software which generates the maximum common substructure between two or more structures; computer software which generates match molecular pair analysis; computer software that generates and uses fingerprints to analyze structures