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Combination of a Modified Scoring Function with Two-Dimensional Descriptors for Calculation of Binding Affinities of Bulky, Flexible Ligands to Proteins

✍ Scribed by Hetényi, Csaba; Paragi, Gábor; Maran, Uko; Timár, Zoltán; Karelson, Mati; Penke, Botond


Book ID
127335531
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
208 KB
Volume
128
Category
Article
ISSN
0002-7863

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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