Article
FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection.
BMC genomics - 22 Dec 2011
Machado Karina S, Schroeder Evelyn K, Ruiz Duncan D, Cohen Elisângela M L, de Souza Osmar Norberto
Abstract excerpt
BACKGROUND: In silico molecular docking is an essential step in modern drug discovery when driven by a well defined macromolecular target. Hence, the process is called structure-based or rational drug design (RDD). In the docking step of RDD the macromolecule or receptor is usually considered a rigid body. However, we know from biology that macromolecules such as enzymes and membrane receptors are inherently...
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