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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Veröffentlicht in:	Journal of chemical information and modeling Jg. 49; H. 4; S. 1049
Hauptverfasser:	Weill, Nathanael, Rognan, Didier
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 27.04.2009
Schlagworte:	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
Online-Zugang:	Weitere Angaben
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