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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Bibliographic Details

Published in:	Journal of chemical information and modeling Vol. 57; no. 4; p. 627
Main Authors:	Liu, Tairan, Naderi, Misagh, Alvin, Chris, Mukhopadhyay, Supratik, Brylinski, Michal
Format:	Journal Article
Language:	English
Published:	United States 24.04.2017
Subjects:	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
Online Access:	Get more information
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