%0 Journal Article %1 Wolber2005LigandScout %A Gerhard Wolber*, † %A and Thierry Langer‡, %D 2005 %J Journal of Chemical Information and Modeling %K 3d-pharmacophore ligand-binding pharmacophore software %N 1 %P 160-169 %R 10.1021/ci049885e %T LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters %U /brokenurl# http://dx.doi.org/10.1021/ci049885e %V 45 %X From the historically grown archive of protein−ligand complexes in the Protein Data Bank small organic ligands are extracted and interpreted in terms of their chemical characteristics and features. Subsequently, pharmacophores representing ligand−receptor interaction are derived from each of these small molecules and its surrounding amino acids. Based on a defined set of only six types of chemical features and volume constraints, three-dimensional pharmacophore models are constructed, which are sufficiently selective to identify the described binding mode and are thus a useful tool for in-silico screening of large compound databases. The algorithms for ligand extraction and interpretation as well as the pharmacophore creation technique from the automatically interpreted data are presented and applied to a rhinovirus capsid complex as application example.

@article{Wolber2005LigandScout, abstract = { From the historically grown archive of protein−ligand complexes in the Protein Data Bank small organic ligands are extracted and interpreted in terms of their chemical characteristics and features. Subsequently, pharmacophores representing ligand−receptor interaction are derived from each of these small molecules and its surrounding amino acids. Based on a defined set of only six types of chemical features and volume constraints, three-dimensional pharmacophore models are constructed, which are sufficiently selective to identify the described binding mode and are thus a useful tool for in-silico screening of large compound databases. The algorithms for ligand extraction and interpretation as well as the pharmacophore creation technique from the automatically interpreted data are presented and applied to a rhinovirus capsid complex as application example. }, added-at = {2016-05-31T22:57:03.000+0200}, author = {Gerhard Wolber*, † and and Thierry Langer‡}, biburl = {https://www.bibsonomy.org/bibtex/2c6da3d6dd7c05d2ba27c32c5d260026d/salotz}, description = {LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters - Journal of Chemical Information and Modeling (ACS Publications)}, doi = {10.1021/ci049885e}, eprint = {http://dx.doi.org/10.1021/ci049885e}, interhash = {3965e214a5b918ecc38bc7a4b3773370}, intrahash = {c6da3d6dd7c05d2ba27c32c5d260026d}, journal = {Journal of Chemical Information and Modeling}, keywords = {3d-pharmacophore ligand-binding pharmacophore software}, note = {PMID: 15667141}, number = 1, pages = {160-169}, timestamp = {2016-05-31T22:57:03.000+0200}, title = {LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters}, url = {/brokenurl# http://dx.doi.org/10.1021/ci049885e }, volume = 45, year = 2005 }