Metal organic frameworks (MOFs) are promising materials for the controlled release of drugs. Molecular docking methods have been successfully applied to the fast screening of lead compounds starting from the three-dimensional structure of proteins. We apply molecular docking calculations to MOFs as a fast approach to distinguish between good and poor drug candidates for incorporation. The approach can predict the binding behavior of different guest molecules in agreement to experimental measurements using X-ray powder diffraction, thermogravimetry–differential thermal analysis, and UV–vis spectroscopy techniques. It can also identify the overall binding mode of tested compounds and estimate binding affinity differences above the error of 2 kcal mol−1 or 8.4 kJ mol−1 associated with the empirical scoring function used in the calculations. This exploratory investigation indicates that the molecular docking technique may be useful in the fast screening of drug candidates for adsorption to coordination polymers for controlled drug delivery and/or environmental remediation. © 2012 Wiley Periodicals, Inc.