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: Dissertation
Published: Philipps-Universität Marburg 2011
Pharmazeutische Chemie
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Call Number: urn:nbn:de:hebis:04-z2011-04581
Downloads: 91 (2020), 225 (2019), 166 (2018), 138 (2017), 197 (2016)
Publication Date: 2011-08-08
License: According to UrhG § 31 (2), the author has granted the University Library Marburg the right of use for electronic publication on the Internet and for archiving on its archive server. He has declared that with the granting of the right of use according to UrhG § 31 (3) no exclusive rights of third parties are violated. All other rights for the exploitation of the publication remain with the author.
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