Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures

J Chem Inf Model. 2016 Apr 25;56(4):652-61. doi: 10.1021/acs.jcim.5b00712. Epub 2016 Mar 30.

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.

MeSH terms

  • Crystallography, X-Ray
  • Databases, Pharmaceutical
  • Models, Molecular*
  • Molecular Conformation*