A Gaussian Description of Molecular Shape

By J. A. Grant, B. T. Pickup. 1995

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ROCS-derived features for virtual screening (2016, background): “ROCS represents atoms as three-dimensional Gaussian functions [Grant and Pickup, 1995; Grant et al., 1996] and calculates similarity as a function of volume overlaps between alignments of pre-generated molecular conformers.”
PubChem3D: a new resource for scientists (2011, methodology): “Similarity is measured by ST ( Equation 3 ) and CT ( Equation 4 ), involving a conformer superposition optimization [11,36] to maximize the shape volume overlap between two conformers by means of rotation and translation of one conformer to the other.”
PubChem3D: Shape compatibility filtering using molecular shape quadrupoles (2011, methodology): “The PubChem3D neighboring uses as a measure of molecular shape similarity the shape Tanimoto (ST) [9,10], given as the following equation:”
PubChem3D: Similar conformers (2011, methodology): “An atom-centered Gaussian description [9-12] using Bondi radii [29] is utilized to compute 3-”
PubChem3D: Diversity of shape (2011, methodology): “One successful virtual screening approach is to compare the 3-D shape similarity of chemical structures using atomcentered Gaussian functions [9-11], e.”