Subject: Quantifying steric effects of a binding site

From: [email-masked] (Jack Smith)
Date: Thu, 14 Jan 1993 16:20:28 -0500

I'm looking for ideas on how to quantify the steric effects associated
with the coordination of a reactant to transition metal complex (catalyst)
containing bulky ligands.  Often a quantity called a cone angle is used to
quantify the steric extent of the ligands, but I'm sure one can better
quantify this.  You drug desing folks must have some more sophisticated
ways to quantify the steric contribution to substrate binding (docking)? 
Some sort of excluded volume overlap?  Or a "substrate" accessible surface
area?  How does one currently measure the "goodness" of a binding (docking)
site in drug design? 

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  JACK A. SMITH
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  Union Carbide Corp.           ||  Phone:    (304) 747-5797
  Catalyst Skill Center         ||  FAX:      (304) 747-5571
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