Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method.
Eva StjernschantzJohn MareliusCarmen MedinaMicael JacobssonNico P. E. VermeulenChris OostenbrinkPublished in: J. Chem. Inf. Model. (2006)