Scaffold network generator: A tool for mining molecular structures

Bioinformatics

Volumn 29, Issue 20, 2013, Pages 2655-2656

  Matlock, Matt K ^a   Zaretzki, Jed M ^a   Swamidass, S Joshua ^a  

^a WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; DATA MINING; DRUG DEVELOPMENT; HIGH THROUGHPUT SCREENING; MOLECULAR LIBRARY; ANALYSIS;

DATA MINING; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; MOLECULAR STRUCTURE; SMALL MOLECULE LIBRARIES; SOFTWARE;

MOLECULAR LIBRARY;

EID: 84885639162     PISSN: 13674803     EISSN: 14602059     Source Type: Journal    
DOI: 10.1093/bioinformatics/btt448     Document Type: Article

References (8)

1. Bemis, G.W. andMurcko, M.A. (1996) The properties of known drugs. 1. Molecular frameworks. J. Med. Chem., 39, 2887-2893
2. OBoyle, N. et al. (2011) Open Babel: An open chemical toolbox. J. Cheminform., 3, 1-14
3. Proudfoot, J. (2002) Drugs, leads, and drug-likeness: An analysis of some recently launched drugs. Bio. Med. Chem. Lett., 12, 1647-1650
4. Schuffenhauer, A. et al. (2007) The scaffold tree-visualization of the scaffold universe by hierarchical scaffold classification. J. Chem. Inf. Model., 47, 47-58
5. Steinbeck, C. et al. (2003) The Chemistry Development Kit (CDK): An open-source java library for chemo-And bioinformatics. J. Chem. Inf. Comp. Sci., 43, 493-500
6. Swamidass, S.J. et al. (2012) Utility-Aware screening with clique-oriented prioritization. J. Chem. Inf. Model., 52, 29-37
7. Varin, T. et al. (2011) Mining for bioactive scaffolds with scaffold networks: Improved compound set enrichment from primary screening data. J. Chem. Inf. Model., 51, 1528-1538
8. Wetzel, S. et al. (2009) Interactive exploration of chemical space with Scaffold Hunter. Nat. Chem. Biol., 1875, 581-583