Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular con...
Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools
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Netherlands: Springer Nature B.V
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English
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Netherlands: Springer Nature B.V
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Several programs (Catalyst, Confort, Flo99, MacroModel, and Omega) that are commonly used to generate conformational ensembles have been tested for their ability to reproduce bioactive conformations. The ligands from thirty-two different ligand-protein complexes determined by high-resolution (< 2.0 A) X-ray crystallography have been analyzed. The L...
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Full title
Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools
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TN_cdi_proquest_miscellaneous_71325990
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_miscellaneous_71325990
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ISSN
0920-654X
E-ISSN
1573-4951
DOI
10.1023/A:1015930826903
