The linear interaction energy method for predicting ligand binding free energies.
An overview of the simplified linear interaction energy (LIE) method for calculation of ligand binding free energies is given. This method is based on force field estimations of the receptor-ligand interactions and thermal conformational sampling. A notable feature is that the binding energetics can be predicted by considering only the intermolecular interactions between the ligand and receptor. The approximations behind this approach are examined and different parametrizations of the model are discussed. In general, LIE type of methods appear particularly useful for computational drug lead optimization.
Aqvist
J
J
Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden. Johan.Aqvist@icm.uu.se
Marelius
J
J
D006801:Humans; D008024:Ligands; D016014:Linear Models; D008954:Models, Biological; D008958:Models, Molecular; D015842:Serine Proteinase Inhibitors / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity; D013917:Thrombin / Q000037:antagonists & inhibitors / Q000378:metabolism
D008024:Ligands; D015842:Serine Proteinase Inhibitors; D013917:Thrombin