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Table 2 Effect of the force field used to assign partial charges (OB stands for Open Babel)

From: A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

Force field

Average (AUCs)

Median (AUCs)

MOE’s MMFF94x

0.77

0.84

OB’s Gasteiger

0.75

0.77

OB’s MMFF94

0.72

0.75

OB’s QEQ

0.70

0.72

OB’s QTPIE

0.69

0.74

  1. Test protocol: 20 targets and five queries per target were randomly chosen on “1conf”.
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Journal of Cheminformatics

ISSN: 1758-2946

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