| Visual exploration of structure-activity relationship using maximum common framework. | |
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MedLine Citation:
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PMID: 18338222 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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To help tracking all molecules made in a typical medicinal chemistry project, we have developed an algorithm to generate a maximum common framework (MCF) hierarchy and an interactive tool for its visualization and analysis. By identifying all unique frameworks for a set of molecules and all molecules containing each framework, we were able to simplify the MCF hierarchy build up steps and, as a result, speed up the entire process significantly. By allowing compounds to be assigned to multiple MCFs, users can easily remove bad branching nodes and concentrate on interesting ones. MCF hierarchies provide an effective and intuitive visualization for tracking medicinal chemistry lead optimization projects. We will provide examples to illustrate its usefulness. |
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Authors:
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Sung Jin Cho; Yaxiong Sun |
Publication Detail:
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Type: Journal Article Date: 2008-03-13 |
Journal Detail:
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Title: Journal of computer-aided molecular design Volume: 22 ISSN: 0920-654X ISO Abbreviation: J. Comput. Aided Mol. Des. Publication Date: 2008 Aug |
Date Detail:
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Created Date: 2008-06-23 Completed Date: 2008-10-10 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 8710425 Medline TA: J Comput Aided Mol Des Country: Netherlands |
Other Details:
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Languages: eng Pagination: 571-8 Citation Subset: IM |
Affiliation:
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Molecular Structure, Amgen, One Amgen Center Drive, Thousand Oaks, CA 91320, USA. sungjin.cho@chdi-inc.org |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms* Chemistry, Pharmaceutical / methods Molecular Structure Naphthalenes / chemistry Pharmaceutical Preparations / chemistry* Protein Kinase Inhibitors / chemistry Pyrazoles / chemistry Software Software Design Structure-Activity Relationship User-Computer Interface* |
| Chemical | |
Reg. No./Substance:
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0/BIRB 796; 0/Naphthalenes; 0/Pharmaceutical Preparations; 0/Protein Kinase Inhibitors; 0/Pyrazoles |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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