Applications of molecular mechanics to metal-based imaging agents

This review summarizes some of the work done in utilizing molecular mechanics in understanding the biological behavior, and designing new ligands for the coordination of metals utilized as imaging agents in diagnostic medicine, A necessary component of this work has been the development of parameters for the commercially available modeling package SYBYL, capable of reproducing experimentally determined structures, Described in this review are our parameters for octahedral Ga(III) and In(III), Tc(V) mono-ore complexes, and parameters for Gd(III), The second part of this review is concerned with the use of a technique known as the coordination scan which allows the determination of the sterically preferred coordination state of a metal in a given metal-ligand complex. This has proven extremely useful in the prediction of in vivo stability. (C) 2001 Elsevier Science B.V. All rights reserved.