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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Detalhes bibliográficos
Autor principal: Spitzmüller, Andreas
Outros Autores: Klebe, Gerhard (Prof. Dr.) (Orientador)
Formato: Dissertation
Idioma:inglês
Publicado em: Philipps-Universität Marburg 2011
Assuntos:
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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Detalhes do Exemplar
Número de Chamada: urn:nbn:de:hebis:04-z2011-04581
Data de Publicação: 2011-08-08
Datum der Annahme: 2011-07-13
Downloads: 122 (2024), 95 (2023), 144 (2022), 193 (2021), 203 (2020), 225 (2019), 166 (2018)
Lizenz: https://rightsstatements.org/vocab/InC-NC/1.0/
Acessar a URL: https://archiv.ub.uni-marburg.de/diss/z2011/0458
https://doi.org/10.17192/z2011.0458

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