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Kollman, P.A., Massova, I., Reyes, C., Kuhn, B., Huo, S. H., Chong, L., Lee. M., Lee, T., Duan, Y., Wanh, W., Donini, O., Cieplak, P., Srinivasan, J., Case, D.A., Cheatham, T. E. III. Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models. Acc. Chem. Res., 2000, 33, 889-897.

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Article

How to Calculate Binding Constants for Drug Discovery Studies

1Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain


American Journal of Modeling and Optimization. 2013, Vol. 1 No. 3, 61-70
DOI: 10.12691/ajmo-1-3-7
Copyright © 2013 Science and Education Publishing

Cite this paper:
María J.R. Yunta. How to Calculate Binding Constants for Drug Discovery Studies. American Journal of Modeling and Optimization. 2013; 1(3):61-70. doi: 10.12691/ajmo-1-3-7.

Correspondence to: María  J.R. Yunta, Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain. Email: mjryun@quim.ucm.es

Abstract

Free energy calculations to predict binding ability of molecules to receptors are a main subject for drug design. A wide range of theoretical methods has been applied to the calculation of binding constants. This mini-review seeks to identify such methods to better achieve correct predictions for drug candidates.

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