Ligand Entropy Is Hard but Should Not Be Ignored
David A. Winkler
Abstract
Good binding poses and affinities predicted by docking can be calculated accurately if proper care is taken. Accounting for the entropic penalty to the binding energy due to restriction of conformational freedom in flexible ligands on binding is computationally difficult but very important for obtaining reliable ranking of ligand binding affinities to specific protein targets.
Topics & Concepts
Binding affinitiesAffinitiesEntropy (arrow of time)ChemistryDocking (animal)Binding energyComputational biologyComputational chemistryStereochemistryComputer scienceThermodynamicsPhysicsBiologyBiochemistryReceptorNuclear physicsMedicineNursingComputational Drug Discovery MethodsProtein Structure and DynamicsEnzyme Structure and Function