title: Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures.
abstract: This paper describes a novel way to use the structural information contained in the Cambridge Structural Database (CSD) to drive geometry optimization of organic molecules. We describe how CSD structural information is transformed into objective functions for gradient-based optimization to provide good quality geometries for a large variety of organic molecules. Performance is assessed by minimizing different sets of organic molecules reporting RMSD movements for bond lengths, valence angles, torsion angles, and heavy atom positions.
authors.affiliation: Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.
authors.forename: Jason C
authors.initials: JC
authors.lastname: Cole
authors.affiliation: Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.
authors.forename: Colin R
authors.initials: CR
authors.lastname: Groom
authors.affiliation: Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.
authors.forename: Oliver
authors.initials: O
authors.lastname: Korb
authors.affiliation: Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.
authors.forename: Patrick
authors.initials: P
authors.lastname: McCabe
authors.affiliation: Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.
authors.forename: Gregory P
authors.initials: GP
authors.lastname: Shields
mesh_terms: D018360:Crystallography, X-Ray; D062313:Databases, Pharmaceutical; D008958:Models, Molecular; D008968:Molecular Conformation