The speed and robustness of FlexX make it possible to dock and score virtual libraries of compounds in order to prioritize synthetic and screening efforts. CScore uses multiple types of scoring functions to rank the affinity of ligands bound to the active site of a receptor. The strengths of individual scoring functions combine to produce a consensus that is more robust and accurate than any single function for evaluating ligand-receptor interactions. LeapFrog uses a receptor site or a CoMFA model as the basis for de novo ligand design, and can be used to optimize lead compounds or to generate novel structures. In stepwise fashion, LeapFrog makes small structural changes to an existing ligand or creates them from scratch.
Structures evolve to increase the interaction energy with the receptor or the CoMFA model.
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