The cost of experimental laboratory science has skyrocketed, while the computational modeling has sharply decreased. Meanwhile, the computational methods, the software and the hardware have matured to the point where results can be obtained for real systems in a practical time period.

Molecular modeling offers two major benefits as a tool for exploration. First, modeling tools can be used to investigate a wide variety of chemical species than are normally accessible to the experimental chemist. For example, different conformers of a flexible molecules, reactive intermediates, even transition state structures. Two, it allows chemists to think more clearly about issues that are really central to chemistry - structure, stability and reactivity.