Quantum similarity measures electrostatic potential

The methods applied in recent years by various groups to construct QSAR models for ART and analogues include docking calculations to heme [104, 105], CoMFA [106-109] and hologram QSAR [108] as well as the hypothetical active-site lattice (HASL) approach [107], self-organizing maps of the molecular electrostatic potential [110], quantum-similarity measures [111] and topological molecular connectivity descriptors [112]. 

A more direct link with molecular quantum similarity as introduced up to now occurs when we consider only the electronic contribution to the electrostatic potential. In this scenario, no discontinuities can develop. If the total electrostatic potential is considered instead, special techniques should remove the discontinuity problems. An example of such a technique was presented by Carbo-Dorca et al., ° where an exponential function served as a weight to avoid the divergence of the integrals of Eq. [61]. One problem that develops is that by removing the discontinuity problem, the numerical measures of the degree of quantum similarity are influenced. To compensate for this problem. 

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