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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

✍ Scribed by Matthew D. Eldridge; Christopher W. Murray; Timothy R. Auton; Gaia V. Paolini; Roger P. Mee


Book ID
110257253
Publisher
Springer Netherlands
Year
1997
Tongue
English
Weight
193 KB
Volume
11
Category
Article
ISSN
0920-654X

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The development of a simple empirical sc
✍ Hans-Joachim BΓΆhm πŸ“‚ Article πŸ“… 1994 πŸ› Springer Netherlands 🌐 English βš– 992 KB

A new simple empirical function has been developed that estimates the free energy of binding for a given protein-ligand complex of known 3D structure. The function takes into account hydrogen bonds, ionic interactions, the lipophilic protein-ligand contact surface and the number of rotatable bonds i