ADMEWORKS ModelBuilder is a tool dedicated for building QSAR/QSPR models that can later be used for predicting various chemical and biological properties of compounds. A set of data on molecular structures and their respective experimental values of the property of interest is a prerequisite for every model building. Two classes of models (Qualitative and Quantitative) can be built using various algorithms. The models are based on values of physicochemical, topological, geometrical, and electronic properties derived from the molecular structure.
Models created in ADMEWORKS ModelBuilder are easily imported into ADMEWORKS Predictor (optional product) which is a high-speed virtual (In Silico) screening system intended for simultaneous evaluation of the ADMET properties of compounds. Simultaneous evaluation of the pharmacological as well as the ADMET properties of compounds is useful in the discovery phase to produce balanced quality hits, and also in the lead optimization phase to lessen the occurrence of faulty leads.