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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Furkejuvvon:
Bibliográfalaš dieđut
Váldodahkki: Spitzmüller, Andreas
Eará dahkkit: Klebe, Gerhard (Prof. Dr.) (BetreuerIn (Doktorarbeit))
Materiálatiipa: Dissertation
Giella:eaŋgalasgiella
Almmustuhtton: Philipps-Universität Marburg 2011
Fáttát:
Protein-Ligand Komplex
Knowledge-based System
Docking
Scoring
Naturwissenschaften
Optimization
Optimierung
Arzneimitteldesign
Wissensbasiertes System
Drug Design
Protein-Ligand Docking
Natural sciences & mathematics
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