Escape from planarity in fragment-based drug discovery: A physicochemical and 3D property analysis of synthetic 3D fragment libraries
David J. Hamilton, Tom Dekker, Hanna F. Klein, Guido V. Janssen, Maikel Wijtmans, Peter O’Brien, Iwan J. P. de Esch
Topics & Concepts
Fragment (logic)Planarity testingDrug discoveryComputer scienceComputational biologyChemistryCombinatorial chemistryBiologyAlgorithmCrystallographyBiochemistryComputational Drug Discovery MethodsChemical Synthesis and AnalysisProtein Structure and Dynamics