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Flexible ligands search

Automated flexible ligand docking method and its application for database search./. Comput. Chem. 1997, 78, 1812-1825. [Pg.284]

Flexible ligand docking by incremental construction. The search tree resulting after the steps of the algorithm as... [Pg.342]

Because rigid pharmacophoric searching is based on the positions of explicit atoms or points, it is often difficult to pose queries based on directed vectors in space. A specialized search system, CAVEAT, has been developed that permits the specification of queries based on the relative orientation and position of bond vectors in space. If the query bond vectors have been derived from a docked flexible ligand, then when a database of rigid ring-systems (CAST-3D or CSD) is searched, CAVEAT will identify potential substructural skeletons which could act as a rigid mimic of the core substructure of the ligand. [Pg.2778]

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See also in sourсe #XX -- [ Pg.295 ]

See also in sourсe #XX -- [ Pg.295 ]



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