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

Neudert, Gerd

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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Автор:	Neudert, Gerd
Інші автори:	Klebe, Gerhard (Prof. Dr.) (Керівник дипломної роботи)
Формат:	Dissertation
Мова:	англійська
Опубліковано:	Philipps-Universität Marburg 2012
Предмети:	Scoring functions Molekulare Bioinformatik Medizin Bewertungsfunktionen Wirkstoffdesign Molekulardesign Drug design Medical sciences Medicine
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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

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