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Meyer, E. A., Castellano, R. K., Diederich, F. Interactions witharomatic rings in chemical and biological recognition.Angew. Chem., Int. Ed. 2003, 42, 1210-1250.

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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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