Concepedia

Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures

Matthew L. Danielson, Prashant Desai, Michael A. Mohutsky, Steven Wrighton, Markus A. Lill

European Journal of Medicinal Chemistry · 2011 · 27 citations · 44 references

DOI

Concepts

References

44

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

, , +17

The Amber biomolecular simulation programs

David A. Case, Thomas E. Cheatham, Tom Darden et al. · Journal of Computational Chemistry · 2005 · 9.6K citations · Full text

, , +17

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

Gareth Jones, Peter Willett, Robert C. Glen et al. · Journal of Molecular Biology · 1997 · 6.7K citations

, , +14

Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics

F. MOHAMADI, Nigel G. J. Richards, Wayne C. Guida et al. · Journal of Computational Chemistry · 1990 · 3.8K citations

, , +13

The Energy Landscapes and Motions of Proteins

Hans Frauenfelder, Stephen G. Sligar, Peter G. Wolynes · Science · 1991 · 3.2K citations

, , +17