Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
نویسندگان
چکیده
منابع مشابه
Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
Macrocycles play an increasing role in drug discovery, but their synthesis is often demanding. Computational tools that suggest macrocyclization based on a known binding mode and that estimate the binding affinity of these macrocycles could have a substantial impact on the medicinal chemistry design process. For both tasks, we established a workflow with high practical value. For five diverse p...
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ژورنال
عنوان ژورنال: ChemMedChem
سال: 2017
ISSN: 1860-7179
DOI: 10.1002/cmdc.201700478