A new class of models for computing receptor-ligand binding affinities.
Models for predicting the binding affinities of molecules in solution are either very detailed, making them computationally intensive and hard to test, or very simple, and thus less informative than one might wish. A new class of models that focus on the predominant states of the binding molecules promise to capture the essential physics of binding at modest computational cost.
Gilson
M K
MK
Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, 9600 Gudelsky Drive, Rockville, MD 20850 USA. gilson@indigo14.carb.nist.gov
Given
J A
JA
Head
M S
MS
D007700:Kinetics; D008024:Ligands; D008958:Models, Molecular; D011956:Receptors, Cell Surface / Q000378:metabolism*
D008024:Ligands; D011956:Receptors, Cell Surface