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The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures

✍ Scribed by Wang, Renxiao; Fang, Xueliang; Lu, Yipin; Wang, Shaomeng


Book ID
118020001
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
62 KB
Volume
47
Category
Article
ISSN
0022-2623

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📜 SIMILAR VOLUMES


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

On the use of LUDI to search the Fine Ch
✍ Hans-Joachim Böhm 📂 Article 📅 1994 🏛 Springer Netherlands 🌐 English ⚖ 656 KB

It is shown that the computer program LUDI can be used to search large databases of three-dimensional structures for putative ligands of proteins with known 3D structure. As an example, a subset of =30 000 small molecules (with less than 40 atoms and 0-2 rotatable bonds) from the Fine Chemicals Dire