Binding Affinity Predictions

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. 

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

So S-S. and M. Karplus (1999). A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors. Journal of Computer Aided Molecular Design 13 243-258. 

Wang, R. X., Lai, L. H., and Wang, S. M. (2002) Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J. Comput. Aided Mol. Des. 16,11-26. 

Almlof M, Brandsdal BO, Aqvist J (2004) Binding affinity prediction with different force fields examination of the linear interaction energy method. J Comput Chem 25(10) 1242-1254... 

Table 13.5 summarizes the priority setting results for the two data sets using the NCTR Four-Phase system. When only the Phase I and II protocols are used, the system dramatically reduced the number of potential estrogens by some 80 to 85%, demonstrating its effectiveness in eliminating these most unlikely ER binders from further expensive experimentation. The Phase III CoMFA model further reduces the data size by about 5 to 10%. More importantly, the quantitative binding affinity prediction from Phase III provides an important rank-order value for priority setting. 

Dyguda E, Grembecka J, Sokalski WA, Leszczynski J (2004) Origins of the activity of PAL and LAP enzyme inhibitors Toward ab initio binding affinity prediction. J Am Chem Soc 127 1658-1659... 

Study of Ligand—Receptor Complex Binding Affinity Prediction Methods Based on Glycogen Phosphorylase Inhibitors. 

Binding Affinity Prediction by Linear Interaction Energy Methods. 

Validation of the EnTESS Descriptors for Binding Affinity Prediction... 

Sippl, W. Binding Affinity Prediction of Novel Estrogen Receptor Ligands Using... 

So, S.-S. and Karplus, M. (1999). A Comparative Study of Ligand-Receptor Complex Binding Affinity Prediction Methods Based on Glycogen Phosphorylase Inhibitors. J.ComputAid. Molec.Des., 13,243-258. 

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