CASMedChem

BIOCUBE4mf is the first tool specifically designed and implemented to overcome difficulties in communications between scientists working in neighboring fields since it extracts the most relevant information from a chemical resource of huge potential, such as GRID (one of the most powerful software packages available to produce grid-based energy maps), and makes them of practical use to bioscientists.

More details in the paper (please cite it when using BIOCUBE4mf) and in the Knol embedded below
How to Extend the Use of Grid-Based Interaction Energy Maps from Chemistry to Biotopics
Giulia Caron, Alessandra Nurisso, and Giuseppe Ermondi
ChemMedChem, 2009, 4, 29-36 (http://dx.doi.org/10.1002/cmdc.200800259)