Ligand binding affinities

Hansson T, J Mturelius and J Aqvist 1998. Ligand Binding Affinity Prediction by Linear InteracHor Energy Methods. Journal of Computer-Aided Molecular Design 12 27-35. 

Reddy MR, Erion MD, Agarwal A. Free energy calculations Use and limitations in predicting ligand binding affinities. In Lipkowitz KB, Boyd DB, editors. Reviews in Computational Chemistry, Vol. 16. New York Wiley-VCH, 2000. p. 217-304. 

Free Energy Calculations Methods for Estimating Ligand Binding Affinities... 

T. Hansson, J. Marelius, and J. Aqvist, Ligand binding affinity prediction by linear... 

J. Wang, R. Dixon, and P. A. Kollman, Ranking ligand binding affinities with avidin A... 

Several different types of approaches for predicting ligand-binding affinities have been developed and a number of useful reviews of the field... 

Figure I. PNP Ligand Interaction Map. Ligand atoms or residues classified by their importance to ligand binding affinity.

M. Rami Reddy, Mark D. Erion, and Atul Agarwal, Free Energy Calculations Use and Limitations in Predicting Ligand Binding Affinities. 

The supermolecule approach was able to rationalize changes in the ligand-binding affinities for the 5-HT1A-R. The good linear correlations obtained through the Vin and Vdif indexes... 

---