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

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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Detalles Bibliográficos
Autor principal: Neudert, Gerd
Otros Autores: Klebe, Gerhard (Prof. Dr.) (Orientador)
Formato: Dissertation
Lenguaje:inglés
Publicado: Philipps-Universität Marburg 2012
Materias:
Scoring functions
Molekulare Bioinformatik
Medizin
Bewertungsfunktionen
Wirkstoffdesign
Molekulardesign
Drug design
Medical sciences Medicine
Acceso en línea:Texto Completo PDF
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