Development and validation of a novel protein-ligand fingerprint to mine chemogenomic space: application to G protein-coupled receptors and their ligands

The present study introduces a novel low-dimensionality fingerprint encoding both ligand and target properties which is suitable to mine protein-ligand chemogenomic space. Whereas ligand properties have been represented by standard descriptors, protein cavities are encoded by a fixed length bit stri...

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Vydáno v:	Journal of chemical information and modeling Ročník 49; číslo 4; s. 1049
Hlavní autoři:	Weill, Nathanael, Rognan, Didier
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	United States 27.04.2009
Témata:	Artificial Intelligence Binding Sites Computer Simulation Databases, Factual Humans Hydrogen Bonding Ligands Models, Chemical Peptide Mapping - methods Receptors, G-Protein-Coupled - chemistry Receptors, G-Protein-Coupled - genetics Subject Headings
ISSN:	1549-9596
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