Ab initio comparison of the valence electron density of pairs of molecules provides a quantitative measure of similarity which conforms with qualitative ideas of bioisosterism; the technique should provide a useful criterion in molecular design.
P. E. Bowen-Jenkins and W. G. Richards, J. Chem. Soc., Chem. Commun., 1986, 133 DOI: 10.1039/C39860000133
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