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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

✍ Scribed by Friesner, Richard A.; Banks, Jay L.; Murphy, Robert B.; Halgren, Thomas A.; Klicic, Jasna J.; Mainz, Daniel T.; Repasky, Matthew P.; Knoll, Eric H.; Shelley, Mee; Perry, Jason K.


Book ID
111898038
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
89 KB
Volume
47
Category
Article
ISSN
0022-2623

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New and fast statistical-thermodynamic m
✍ A. M. Ruvinsky; A. V. Kozintsev πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 101 KB πŸ‘ 1 views

## Abstract We present a novel method to estimate the contributions of translational and rotational entropy to protein‐ligand binding affinity. The method is based on estimates of the configurational integral through the sizes of clusters obtained from multiple docking positions. Cluster sizes are