American Journal of Modeling and Optimization
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American Journal of Modeling and Optimization. 2013, 1(3), 61-70
DOI: 10.12691/ajmo-1-3-7
Open AccessReview Article

How to Calculate Binding Constants for Drug Discovery Studies

María J.R. Yunta1,

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

Pub. Date: December 15, 2013

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


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.

molecular modeling binding constant computer aided drug design

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