How to Calculate Binding Constants for Drug Discovery Studies

eng Science and Education Publishing American Journal of Modeling and Optimization 2013-12-15 1 3 61 70 10.12691/ajmo-1-3-7 AJMO2013137 article How to Calculate Binding Constants for Drug Discovery Studies María J.R. Yunta mjryun@quim.ucm.es 1 Departamento de Química Orgánica I, Facultad de Química, Universidad Complutense, Madrid, Spain 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. http://pubs.sciepub.com/ajmo/1/3/7/ajmo-1-3-7.pdf molecular modelingbinding constantcomputer aided drug design