FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection

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 rigi...

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Bibliographic Details
Main Authors: Machado, Karina S, Schroeder, Evelyn K, Ruiz, Duncan D, Cohen, Elisângela ML, Norberto de Souza, Osmar
Format: Artigo
Language:Inglês
Published: BioMed Central 2011
Subjects:
Proceedings
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3287589/
https://ncbi.nlm.nih.gov/pubmed/22369186
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1471-2164-12-S4-S6
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