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Hierarchical PLS Modeling for Predicting the Binding of a Comprehensive Set of Structurally Diverse Protein−Ligand Complexes

✍ Scribed by Lindström, Anton; Pettersson, Fredrik; Almqvist, Fredrik; Berglund, Anders; Kihlberg, Jan; Linusson, Anna


Book ID
127393685
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
598 KB
Volume
46
Category
Article
ISSN
0095-2338

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The development of a simple empirical sc
✍ Hans-Joachim Böhm 📂 Article 📅 1994 🏛 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