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- LigandScout abstract "LigandScout is a software tool that allows to model 3D pharmacophore models from structural data of macromolecule/ligand complexes or from training and test sets of organic molecules. It incorporates a complete definition of 3D chemical features (such as hydrogen bond donors, acceptors, lipophilic areas, positively and negatively ionizable chemical groups) that describe the interaction of a bound small organic molecule (ligand) and the surrounding binding site of the macromolecule. These pharmacophores can be overlaid and superimposed using a pattern-matching based alignment algorithm that is solely based on pharmacophoric feature points instead of chemical structure. From such an overlay, shared features can be interpolated to create a so-called "shared-feature pharmacophore" that shares all common interactions of several binding sites/ligands or extended to create a so-called "merged-feature" pharmacophore. The software has been successfully used to predict new lead structures in drug design, e.g. for the prediction of biological activity of novel HIV reverse transcriptase inhibitors.".
- LigandScout wikiPageExternalLink productCd-3527312501,descCd-tableOfContents.html.
- LigandScout wikiPageExternalLink discovery-studio.
- LigandScout wikiPageExternalLink www.chemcomp.com.
- LigandScout wikiPageExternalLink www.schrodinger.com.
- LigandScout wikiPageExternalLink 13.
- LigandScout wikiPageExternalLink sybyl.
- LigandScout wikiPageID "17663305".
- LigandScout wikiPageLength "3072".
- LigandScout wikiPageOutDegree "16".
- LigandScout wikiPageRevisionID "555105320".
- LigandScout wikiPageWikiLink Accelrys.
- LigandScout wikiPageWikiLink Binding_site.
- LigandScout wikiPageWikiLink Category:Medicinal_chemistry.
- LigandScout wikiPageWikiLink Category:Molecular_modelling_software.
- LigandScout wikiPageWikiLink Chemical_Computing_Group.
- LigandScout wikiPageWikiLink Drug_design.
- LigandScout wikiPageWikiLink HIV.
- LigandScout wikiPageWikiLink Ligand.
- LigandScout wikiPageWikiLink List_of_software_for_molecular_mechanics_modeling.
- LigandScout wikiPageWikiLink Macromolecule.
- LigandScout wikiPageWikiLink Molecule.
- LigandScout wikiPageWikiLink Pharmacophore.
- LigandScout wikiPageWikiLink Pharmacophores.
- LigandScout wikiPageWikiLink Reverse-transcriptase_inhibitor.
- LigandScout wikiPageWikiLink Reverse_transcriptase_inhibitor.
- LigandScout wikiPageWikiLinkText "LigandScout".
- LigandScout hasPhotoCollection LigandScout.
- LigandScout wikiPageUsesTemplate Template:Cite_book.
- LigandScout wikiPageUsesTemplate Template:Reflist.
- LigandScout subject Category:Medicinal_chemistry.
- LigandScout subject Category:Molecular_modelling_software.
- LigandScout hypernym Tool.
- LigandScout type Software.
- LigandScout type Science.
- LigandScout comment "LigandScout is a software tool that allows to model 3D pharmacophore models from structural data of macromolecule/ligand complexes or from training and test sets of organic molecules. It incorporates a complete definition of 3D chemical features (such as hydrogen bond donors, acceptors, lipophilic areas, positively and negatively ionizable chemical groups) that describe the interaction of a bound small organic molecule (ligand) and the surrounding binding site of the macromolecule.".
- LigandScout label "LigandScout".
- LigandScout sameAs m.047qv2m.
- LigandScout sameAs Q6545852.
- LigandScout sameAs Q6545852.
- LigandScout wasDerivedFrom LigandScout?oldid=555105320.
- LigandScout isPrimaryTopicOf LigandScout.