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- Q6545852 subject Q6306357.
- Q6545852 subject Q9539163.
- Q6545852 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.".
- Q6545852 wikiPageExternalLink discovery-studio.
- Q6545852 wikiPageExternalLink www.chemcomp.com.
- Q6545852 wikiPageExternalLink www.schrodinger.com.
- Q6545852 wikiPageExternalLink 13.
- Q6545852 wikiPageExternalLink sybyl.
- Q6545852 wikiPageExternalLink productCd-3527312501,descCd-tableOfContents.html.
- Q6545852 wikiPageWikiLink Q11369.
- Q6545852 wikiPageWikiLink Q1539893.
- Q6545852 wikiPageWikiLink Q15787.
- Q6545852 wikiPageWikiLink Q178593.
- Q6545852 wikiPageWikiLink Q193161.
- Q6545852 wikiPageWikiLink Q2991682.
- Q6545852 wikiPageWikiLink Q421559.
- Q6545852 wikiPageWikiLink Q4672315.
- Q6545852 wikiPageWikiLink Q5090399.
- Q6545852 wikiPageWikiLink Q616005.
- Q6545852 wikiPageWikiLink Q6306357.
- Q6545852 wikiPageWikiLink Q6639713.
- Q6545852 wikiPageWikiLink Q9539163.
- Q6545852 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.".
- Q6545852 label "LigandScout".