Biomedical Engineering Reference
In-Depth Information
Small Molecule Docking from Theoretical
Structural Models
Eva Maria Novoa, Lluis Ribas de Pouplana, and Modesto Orozco
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Docking as a Method for Drug Design
Structural approaches to rational drug design rely on the basic assumption that
pharmacological activity requires, as necessary but not sufficient condition, the
binding of a drug to one or several cellular targets, proteins in most cases. The tradi-
tional paradigm assumes that drugs that interact only with a single cellular target are
specific and accordingly have little secondary effects, while promiscuous molecules
are more likely to generate undesirable side effects. However, current examples in-
dicate that often efficient drugs are able to interact with several biological targets [
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