Can computed crystal energy landscapes help understand pharmaceutical solids?

Chem Commun (Camb). 2016 Jun 4;52(44):7065-77. doi: 10.1039/c6cc00721j. Epub 2016 Apr 12.

Abstract

Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening. There is a strong complementarity in aiding experiment to find and characterise practically important solid forms and understanding the nature of the solid form landscape.

Publication types

  • Review

MeSH terms

  • Crystallization
  • Drug Design
  • Models, Molecular
  • Molecular Structure
  • Pharmaceutical Preparations / chemistry*
  • Thermodynamics*

Substances

  • Pharmaceutical Preparations