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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Bibliographic Details

Main Author:	Spitzmüller, Andreas
Contributors:	Klebe, Gerhard (Prof. Dr.) (Thesis advisor)
Format:	Doctoral Thesis
Language:	English
Published:	Philipps-Universität Marburg 2011
Subjects:	Knowledge-based System Naturwissenschaften Docking Drug Design Protein-Ligand Docking Scoring Optimierung Arzneimitteldesign Wissensbasiertes System Optimization Protein-Ligand Komplex Natural sciences & mathematics
Online Access:	PDF Full Text
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