Ligand design rational

B. Kuhn, O. Donini, S. Huo, J. Wang, and P. A. Kollman, MM-PBSA applied to computer-assisted ligand design, in Free Energy Calculations in Rational Drug Design, M. R. Reddy and M. D. Erion, eds., Kluwer/Plenum Press, New York (2001), pp. 243-251. 

Miura M (2004) Rational ligand design in constructing efficient catalyst systems for suzuki-miyaura coupling. Angew Chem Int Ed 43 2201-2203... 

The failure to achieve electrochemical oxidation of this latter cobalt(II) complex [to its cobalt(III) state] has been ascribed to the lower overall stability of this species. This result raises the prospect of employing such subtle steric effects in ligand design for the rational tuning of redox behaviour. 

The following study has been undertaken in order to elucidate the distinctly different mode of action of the two esterases compared to trypsin, to rationalize structure-activity relationships of known inhibitors, and to form a basis for future ligand design projects. 

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