The Linear Interaction Energy Method for Predicting Ligand Binding Free Energies

Authors: Aqvist J.; Marelius J.

Source: Combinatorial Chemistry & High Throughput Screening, Volume 4, Number 8, December 2001 , pp. 613-626(14)

Publisher: Bentham Science Publishers

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Abstract:

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 appears particularly useful for computational drug lead optimization.

Keywords: linear interaction energy (LIE); human dihydrofolate reductase; Thrombin

Language: English

Document Type: Review article

DOI: 10.2174/1386207013330661

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