Knowledge-based Optimization of Protein-Ligand-Complex Geometries

Knowledge-based Optimization of Protein-Ligand-Complex Geometries

The aim of this work was to develop a tool to optimize insilico generated protein-ligand complexes according to DrugScore (DS) potentials. DS is typically used to rescore ligand geometries that were generated by docking. Thus, these poses are optimized according to the scoring function used by the s...

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Autor principal: Spitzmüller, Andreas
Altres autors: Klebe, Gerhard (Prof. Dr.) (Assessor de tesis)
Format: Dissertation
Idioma:anglès
Publicat: Philipps-Universität Marburg 2011
Matèries:
Scoring
Naturwissenschaften
Docking
Optimization
Protein-Ligand Docking
Optimierung
Arzneimitteldesign
Wissensbasiertes System
Knowledge-based System
Protein-Ligand Komplex
Drug Design
Natural sciences & mathematics
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