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Figure 1 | Journal of Cheminformatics

Figure 1

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

Figure 1

Overview of the ACPC method. It encodes a 3D molecule into a rotation-translation invariant molecular descriptor based on partial charges and inter-atomic distances. The descriptor consists of two vectors separating the positive from the negative autocorrelation values. These vectors are discretized by linear-binning with discretization step dx in order to obtain the final pair of vectors (LBAC+ and LBAC-).

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Journal of Cheminformatics

ISSN: 1758-2946

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