Article citationsMore >>

Colotta, V., Catarzi, D., Varano, F., Capelli, F.,Lenzi, O., Filacchioni, G., Martini, C., Trincavelli, L., Ciampi, O., Pugliese, A.M., Pedata, F.,Schiesaro, A., Morizzo, E., Moro, S. New 2-Arylpyrazolo 3, 4-cquinoline Derivatives as Potent and Selective Human A3 Adenosine Receptor Antagonists. Synthesis, Pharmacological Evaluation, and Ligand-Receptor Modeling Studies. J. Med. Chem. 2007, 50, 4061-4074.

has been cited by the following article:

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.

Keywords