PT - JOURNAL ARTICLE AU - W. BROCK NEELY TI - The Use of Molecular Orbital Calculations as an Aid to Correlate the Structure and Activity of Cholinesterase Inhibitors DP - 1965 Sep 01 TA - Molecular Pharmacology PG - 137--144 VI - 1 IP - 2 4099 - http://molpharm.aspetjournals.org/content/1/2/137.short 4100 - http://molpharm.aspetjournals.org/content/1/2/137.full SO - Mol Pharmacol1965 Sep 01; 1 AB - This study is an attempt to use molecular orbital (MO) calculations as an aid in correlating chemical structure with the ability of the material to act as a cholinesterase inhibitor. Several different carbamates and organophosphates were examined in this fashion. The interpretation of the results illustrates the utility of MO theory in correlation studies. In addition, it suggests a new way of looking at the action of certain inhibitors of cholinesterase.