Quantum-mechanical descriptors

Does the accuracy of quantum-mechanical (QM) descriptors at density functional theory (DFT) level justify its computational requirements for molecular superposition?

In this graph, we compare the results obtained with DFT (B3LYP) with semi-empirical (RM1) methods (less computing requirements) using the same hydrophobic descriptors in both cases. The two methods show comparable results, except for HIV.

The experiment was carried out using PharmScreen and different set of weights for the hydrophobic descriptors (one line for each combination) employing 145 molecules from X-Ray data divided into eight sets (CDK2, Elastase, ESR1, HIV, p38, Rhinovirus, Thermolysin, Trypsin).

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