… to accurately predict binding affinities of ligand–receptor complexes. The availability of
computational methods for rapid and reliable estimation of binding free energies would clearly …

… To facilitate the prediction of binding affinity of protein–protein/ligand, we present an … for
researchers who want to perform a post-MD energetic analysis using the end-point methods. …

… to the binding affinity of these flexible proteins, and free energy methods based on MD … in
predicting binding free energies in such cases, even when using advanced methods (see eg, …

… method for prediction of absolute ligand binding affinities, … method to predict the ERα binding
affinity of compounds. For the ER, several approaches to calculate ligand binding affinities …

… , computational methods able to predict the binding affinity … methods in the field of binding
affinity prediction, as well as of our own work in developing BEAR, an innovative methodology …

… Due to methodological progress and increased computational power, alchemical free
energy methods are increasingly being used to study the effect of mutations on protein stability …

… number of binding affinity prediction methods emerged over the past … methods with a set of
weighted empirical energy terms whose coefficients are obtained by fitting to binding affinities …

… did the free energy methods accurately predict the affinity but the binding pose prediction
was also accurate (Table 1). Two equally contributing orientations were predicted for all three …

… building a binding affinity model. The ability to predict ligand−protein binding affinities
has obvious utility in drug discovery. As a result, several methods have been developed for …

… The LIE model, which is much less time-consuming than both the FEP and MM/PBSA
methods, opens the door to accurate and rapid affinity prediction of ligands with Aβ peptides and …