Publikationsserver der Universitätsbibliothek Marburg

Titel:Methods for the Efficient Comparison of Protein Binding Sites and for the Assessment of Protein-Ligand Complexes
Autor:Krotzky, Timo
Weitere Beteiligte: Klebe, Gerhard (Prof. Dr.)
URN: urn:nbn:de:hebis:04-z2015-03848
DDC: Medizin
Titel (trans.):Methoden für den effizienten Vergleich von Proteinbindetaschen und für die Bewertung von Protein-Ligand Komplexen


Clique, Wirkstoff, Histogramm, Proteine, Bindestelle, Classification, Cavbase, Klassifizierung, Cavbase, Graph

In the present work, accelerated methods for the comparison of protein binding sites as well as an extended procedure for the assessment of ligand poses in protein binding sites are presented. Protein binding site comparisons are frequently used receptor-based techniques in early stages of the drug development process. Binding sites of other proteins which are similar to the binding site of the target protein can offer hints for possible side effects of a new drug prior to clinical studies. Moreover, binding site comparisons are used as an idea generator for bioisosteric replacements of individual functional groups of the newly developed drug and to unravel the function of hitherto orphan proteins. The structural comparison of binding sites is especially useful when applied on distantly related proteins as a comparison solely based on the amino acid sequence is not sufficient in such cases. Methods for the assessment of ligand poses in protein binding sites are also used in the early phase of drug development within docking programs. These programs are utilized to screen entire libraries of molecules for a possible ligand of a binding site and to furthermore estimate in which conformation the ligand will most likely bind. By employing this information, molecule libraries can be filtered for subsequent affinity assays and molecular structures can be refined with regard to affinity and selectivity.

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