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Více informací o knize Analysis of Random Fragment Profiles

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Anotace knihy

Fragment-type descriptors are effective and widely§used tools in§computer-aided drug discovery. This book introduces a§novel method that departs from traditional fragment§design schemes. Fragment profiles of molecules are§generated by random deletion of bonds. Such profiles§can be mined for substructures associated with§different compound classes. For the analysis of§molecular similarity relationships, the profiles are§quantitatively compared using entropy-based metrics.§Similarity searching experiments on compound classes§with varying structural diversity produce promising§results, in respect to traditional fingerprints. In a§further step, random profiles were minded for§dependency relationships of fragment co-occurrence,§which enables to isolate substructure pathways of§biological active compounds. So-called Activity Class§Characteristic Substructures (ACCS) can be identified§for molecules with similar activity. In virtual§screening, short ACCS fingerprints perform comparable§to state-of-the-art fingerprints of higher§complexity. Therefore, the analysis of randomly§generated fragment profiles open up new§possibilities for the design of fragment-type§descriptors.

Parametry knihy

• Plný název: Analysis of Random Fragment Profiles
• Podnázev: Detection of Structure-Activity Relationships and the Design of novel activity-directed Structural Descriptors
• Autor: Jose Batista
• Jazyk: Němčina
• Vazba: Brožovaná
• Počet stran: 96
• EAN: 9783838101712
• ISBN: 3838101715
• ID: 06884977
• Nakladatelství: Sudwestdeutscher Verlag Fur Hochschulschriften AG
• Hmotnost: 141 g
• Rozměry: 229 × 152 × 5 mm
• Datum vydání: 01. December 2008

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