Knowledge-based Optimization of Protein-Ligand-Complex Geometries

Spitzmüller, Andreas

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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主要作者:	Spitzmüller, Andreas
其他作者:	Klebe, Gerhard (Prof. Dr.) (BetreuerIn (Doktorarbeit))
格式:	Dissertation
語言:	英语
出版:	Philipps-Universität Marburg 2011
主題:	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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Knowledge-based Optimization of Protein-Ligand-Complex Geometries

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