Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures

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 g...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2016-04, Vol.56 (4), p.652-661
Main Authors: Cole, Jason C, Groom, Colin R, Korb, Oliver, McCabe, Patrick, Shields, Gregory P
Format: Article
Language:English
Subjects:
Crystal structure
Crystallography, X-Ray
Databases, Pharmaceutical
Geometry
Models, Molecular
Molecular Conformation
Molecules
Performance evaluation
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Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.5b00712