First global analysis of the GSK database of small molecule crystal structures
Leen Kalash, Jason C. Cole, Royston C. B. Copley, C. Edge, Alexandru A. Moldovan, G. Sadiq, C.L. Doherty
Abstract
Analysis of the molecular and structural features of the GSK crystal structure database and Cambridge Structural Database leads to improved reliability in hydrogen bond propensity models for pharmaceutical polymorphs.
Topics & Concepts
MoleculeCrystal (programming language)CrystallographyChemistryDatabaseMaterials scienceComputer scienceProgramming languageOrganic chemistryCrystallography and molecular interactionsCrystallization and Solubility StudiesComputational Drug Discovery Methods