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Analysis of Random Fragment Profiles: Detection of Structure-Activity Relationships and the Design of novel activity-directed Structural Descriptors - Softcover
Synopsis
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.
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About the Author
Jose Batista, Dr. rer. nat.: Degree in Computer Science, specialised in Chemoinformatics at the B-IT, Dept. of Life Science Informatics, University of Bonn. Research scientist at JADO Technologies, Dresden
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Analysis of Random Fragment Profiles
Published by
Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Jul 2015, 2015
ISBN 10: 3838101715
ISBN 13: 9783838101712
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Seller: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Germany
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Taschenbuch. Condition: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -Fragment-type descriptors are effective and widelyused tools incomputer-aided drug discovery. This book introduces anovel method that departs from traditional fragmentdesign schemes. Fragment profiles of molecules aregenerated by random deletion of bonds. Such profilescan be mined for substructures associated withdifferent compound classes. For the analysis ofmolecular similarity relationships, the profiles arequantitatively compared using entropy-based metrics.Similarity searching experiments on compound classeswith varying structural diversity produce promisingresults, in respect to traditional fingerprints. In afurther step, random profiles were minded fordependency relationships of fragment co-occurrence,which enables to isolate substructure pathways ofbiological active compounds. So-called Activity ClassCharacteristic Substructures (ACCS) can be identifiedfor molecules with similar activity. In virtualscreening, short ACCS fingerprints perform comparableto state-of-the-art fingerprints of highercomplexity. Therefore, the analysis of randomlygenerated fragment profiles open up newpossibilities for the design of fragment-typedescriptors. 100 pp. Deutsch. Seller Inventory # 9783838101712
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Analysis of Random Fragment Profiles : Detection of Structure-Activity Relationships and the Design of novel activity-directed Structural Descriptors
Published by
Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG, 2009
ISBN 10: 3838101715
ISBN 13: 9783838101712
New
Taschenbuch
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Taschenbuch. Condition: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Fragment-type descriptors are effective and widelyused tools incomputer-aided drug discovery. This book introduces anovel method that departs from traditional fragmentdesign schemes. Fragment profiles of molecules aregenerated by random deletion of bonds. Such profilescan be mined for substructures associated withdifferent compound classes. For the analysis ofmolecular similarity relationships, the profiles arequantitatively compared using entropy-based metrics.Similarity searching experiments on compound classeswith varying structural diversity produce promisingresults, in respect to traditional fingerprints. In afurther step, random profiles were minded fordependency relationships of fragment co-occurrence,which enables to isolate substructure pathways ofbiological active compounds. So-called Activity ClassCharacteristic Substructures (ACCS) can be identifiedfor molecules with similar activity. In virtualscreening, short ACCS fingerprints perform comparableto state-of-the-art fingerprints of highercomplexity. Therefore, the analysis of randomlygenerated fragment profiles open up newpossibilities for the design of fragment-typedescriptors. Seller Inventory # 9783838101712
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Analysis of Random Fragment Profiles
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ISBN 13: 9783838101712
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Condition: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Fragment-type descriptors are effective and widelyused tools incomputer-aided drug discovery. This book introduces anovel method that departs from traditional fragmentdesign schemes. Fragment profiles of molecules aregenerated . Seller Inventory # 5404569
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Analysis of Random Fragment Profiles
Published by
Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Jul 2015, 2015
ISBN 10: 3838101715
ISBN 13: 9783838101712
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Taschenbuch
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Taschenbuch. Condition: Neu. Neuware -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.Books on Demand GmbH, Überseering 33, 22297 Hamburg 100 pp. Deutsch. Seller Inventory # 9783838101712
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Analysis of Random Fragment Profiles | Detection of Structure-Activity Relationships and the Design of novel activity-directed Structural Descriptors
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Südwestdeutscher Verlag für Hochschulschriften AG Co. KG, 2015
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ISBN 13: 9783838101712
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Taschenbuch. Condition: Neu. Analysis of Random Fragment Profiles | Detection of Structure-Activity Relationships and the Design of novel activity-directed Structural Descriptors | Jose Batista | Taschenbuch | 100 S. | Deutsch | 2015 | Südwestdeutscher Verlag für Hochschulschriften AG Co. KG | EAN 9783838101712 | Verantwortliche Person für die EU: Südwestdt. Verl. f. Hochschulschrift., Brivibas Gatve 197, 1039 RIGA, LETTLAND, customerservice[at]vdm-vsg[dot]de | Anbieter: preigu. Seller Inventory # 101689555
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Analysis of Random Fragment Profiles: Detection of Structure-Activity Relationships and the Design of novel activity-directed Structural Descriptors
Published by
Suedwestdeutscher Verlag fuer Hochschulschriften, 2009
ISBN 10: 3838101715
ISBN 13: 9783838101712
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