Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

被引:33
作者
Kuenemann, Melaine A. [2 ]
Szymczyk, Malgorzata [1 ]
Chen, Yufei [1 ]
Sultana, Nadia [1 ]
Hinks, David [1 ]
Freeman, Harold S. [1 ]
Williams, Antony J. [3 ]
Fourches, Denis [2 ]
Vinueza, Nelson R. [1 ]
机构
[1] North Carolina State Univ, Coll Text, Dept Text Engn Chem & Sci, Raleigh, NC 27695 USA
[2] North Carolina State Univ, Coll Sci, Bioinformat Res Ctr, Dept Chem, Raleigh, NC 27695 USA
[3] US EPA, Natl Ctr Computat Toxicol, Res Triangle Pk, NC 27711 USA
关键词
ACTIVITY CLIFFS;
D O I
10.1039/c7sc00567a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We present the Max Weaver Dye Library, a collection of similar to 98 000 vials of custom-made and largely sparingly water-soluble dyes. Two years ago, the Eastman Chemical Company donated the library to North Carolina State University. This unique collection of chemicals, housed in the College of Textiles, also includes tens of thousands of fabric samples dyed using some of the library's compounds. Although the collection lies at the core of hundreds of patented inventions, the overwhelming majority of this chemical treasure trove has never been published or shared outside of a small group of scientists. Thus, the goal of this donation was to make this chemical collection, and associated data, available to interested parties in the research community. To date, we have digitized a subset of 2700 dyes which allowed us to start the constitutional and structural analysis of the collection using cheminformatics approaches. Herein, we open the discussion regarding the research opportunities offered by this unique library.
引用
收藏
页码:4334 / 4339
页数:6
相关论文
共 15 条
[1]  
Abrahart E.N., 1977, DYES THEIR INTERMEDI
[2]   KNIME:: The Konstanz Information Miner [J].
Berthold, Michael R. ;
Cebron, Nicolas ;
Dill, Fabian ;
Gabriel, Thomas R. ;
Koetter, Tobias ;
Meinl, Thorsten ;
Ohl, Peter ;
Sieb, Christoph ;
Thiel, Kilian ;
Wiswedel, Bernd .
DATA ANALYSIS, MACHINE LEARNING AND APPLICATIONS, 2008, :319-326
[3]  
Castelló A, 2002, COLOR TECHNOL, V118, P316
[4]  
Environmental Protection Agency, 1979, TOX SUBST CONTR ACT
[5]   Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research [J].
Fourches, Denis ;
Muratov, Eugene ;
Tropsha, Alexander .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 50 (07) :1189-1204
[6]   TEXTILE DYE DERMATITIS [J].
HATCH, KL ;
MAIBACH, HI .
JOURNAL OF THE AMERICAN ACADEMY OF DERMATOLOGY, 1995, 32 (04) :631-639
[7]   Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings (Reprinted from Advanced Drug Delivery Reviews, vol 23, pg 3-25, 1997) [J].
Lipinski, CA ;
Lombardo, F ;
Dominy, BW ;
Feeney, PJ .
ADVANCED DRUG DELIVERY REVIEWS, 2001, 46 (1-3) :3-26
[8]   On outliers and activity cliffs - Why QSAR often disappoints [J].
Maggiora, Gerald M. .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2006, 46 (04) :1535-1535
[9]  
Mazella W.D., 1995, Journal of Forensic Identification, V45, P5
[10]  
Pearson K., 1895, R Soc, V58, P240, DOI DOI 10.1098/RSPL.1895.0041