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David Koes added Shape_it_textsuperscript_TM_is__.tex
about 8 years ago
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Shape-it\textsuperscript{TM} is a tool that aligns one or more molecules (with three-dimensional coordinates) onto a reference molecule using the shape of the molecules as the align criterion. Gaussian volumes are used as descriptor for molecular shape. The output of program is all aligned molecules alongside their respective shape overlap scores.
Align-it\textsuperscript{TM} is a successor of the program Pharao \cite{Taminau_2008} from Silicos to align compounds based on their pharmacophore features. A pharmacophore point is defined as a 3-dimensional Gaussian volume in which the volume is defined by its center and spread or sigma.
The first step of pharmacophore modeling in Align-it™ is the generation of pharmacophore features from input structures. Then, a score is computed from the volume overlap resulting from the rigid alignment of pairs of pharmacophores in a fixed conformation. align-it.py Python script of Align-it™ is integrated into PyMol visualization program.
