The development of a simple empirical sc
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Hans-Joachim Böhm
📂
Article
📅
1994
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Springer Netherlands
🌐
English
⚖ 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