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Development and Improvement of Tools and Algorithms for the Problem of Atom Type Perception and for the Assessment of Protein-Ligand-Complex Geometries

In context of the present work, a scoring function for protein-ligand complexes has been developed, not aimed at affinity prediction, but rather a good recognition rate of near native geometries. The developed program DSX makes use of the same formalism as the knowledge-based scoring function DrugSc...

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Main Author: Neudert, Gerd
Contributors: Klebe, Gerhard (Prof. Dr.) (Thesis advisor)
Format: Doctoral Thesis
Language:English
Published: Philipps-Universität Marburg 2012
Subjects:
Drug design
Wirkstoffdesign
Molekulare Bioinformatik
Medizin
Scoring functions
Bewertungsfunktionen
Molekulardesign
Medical sciences Medicine
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Call Number: urn:nbn:de:hebis:04-z2012-01614
Publication Date: 2012-02-16
Date of Acceptance: 2012-01-27
Downloads: 26 (2025), 145 (2024), 90 (2023), 65 (2022), 90 (2021), 90 (2020), 119 (2019), 91 (2018)
License: https://rightsstatements.org/vocab/InC-NC/1.0/
Access URL: https://archiv.ub.uni-marburg.de/diss/z2012/0161
https://doi.org/10.17192/z2012.0161

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