Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy

The use of predictive computational methods in the drug discovery process is in a state of continual growth. Over the last two decades, an increasingly large number of docking tools have been developed to identify hits or optimize lead molecules through in-silico screening of chemical libraries to p...

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Veröffentlicht in:	Journal of chemical information and modeling 2014-11, Vol.54 (11), p.3198-3210
Hauptverfasser:	Therrien, Eric, Weill, Nathanael, Tomberg, Anna, Corbeil, Christopher R, Lee, Devin, Moitessier, Nicolas
Format:	Artikel
Sprache:	eng
Schlagworte:	Crystallography Drug Evaluation, Preclinical - methods Ligands Molecular Conformation Molecular Docking Simulation Molecules Protein Conformation Proteins Proteins - chemistry Proteins - metabolism R&D Research & development Solvents - chemistry User-Computer Interface Water - chemistry
Online-Zugang:	Volltext
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