| Title | LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. | ||
| Author | Wolber, Gerhard; Langer, Thierry | ||
| Journal | J Chem Inf Model | Publication Year/Month | 2005-Jan-Feb |
| PMID | 15667141 | PMCID | -N/A- |
| Affiliation | 1.Inte:Ligand GmbH, Mariahilferstrasse 74B/11, A-1070 Vienna, Austria. wolber@inteligand.com. | ||
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.