Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag

Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information....

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Veröffentlicht in:Journal of chemical information and modeling Jg. 57; H. 4; S. 627
Hauptverfasser: Liu, Tairan, Naderi, Misagh, Alvin, Chris, Mukhopadhyay, Supratik, Brylinski, Michal
Format: Journal Article
Sprache:Englisch
Veröffentlicht: United States 24.04.2017
Schlagworte:
Databases, Factual
Drug Design
Models, Molecular
Molecular Conformation
Purinergic P1 Receptor Antagonists - chemistry
Purinergic P1 Receptor Antagonists - pharmacology
Receptors, Purinergic P1 - metabolism
Software
ISSN:1549-960X, 1549-960X
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Zusammenfassung:Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery. The robustness and computational performance of eMolFrag is assessed against the Directory of Useful Decoys, Enhanced database conducted in serial and parallel modes with up to 16 computing cores. Further, the application of eMolFrag in de novo drug design is illustrated using the adenosine receptor. eMolFrag is implemented in Python, and it is available as stand-alone software and a web server at www.brylinski.org/emolfrag and https://github.com/liutairan/eMolFrag .
Bibliographie:ObjectType-Article-1
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ISSN:1549-960X
1549-960X
DOI:10.1021/acs.jcim.6b00596