Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules
Marta K. Dudek, Kacper Drużbicki
Abstract
In this Highlight the most important approaches in CSP to tackle molecular flexibility are characterized. Their successful use for drug-like molecules emphasizes the maturity of zeroth order CSP, while limitations indicate places for improvement.
Topics & Concepts
Flexibility (engineering)MoleculeOrder (exchange)Computer scienceNanotechnologyMaterials scienceMathematicsChemistryBusinessOrganic chemistryStatisticsFinanceCrystallography and molecular interactionsComputational Drug Discovery MethodsCrystallization and Solubility Studies