Applications of molecular mechanics to metal-based imaging agents

David E. Reichert, Michael J. Welch

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


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-oxo 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.

Original languageEnglish
Pages (from-to)111-131
Number of pages21
JournalCoordination Chemistry Reviews
Issue number1
StatePublished - 2001


  • Coordination scan
  • Gadolinium
  • Gallium
  • Indium
  • SYBYL parameters
  • Technetium


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