Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors

被引:32
作者
Birch, Alan M. [1 ]
Kenny, Peter W. [1 ]
Simpson, Iain [1 ]
Whittamore, Paul R. O. [1 ]
机构
[1] AstraZeneca, Mereside, Macclesfield SK10 4TG, Cheshire, England
关键词
Glycogen phosphorylase; Enzyme inhibitor; Diabetes; Matched molecular pair analysis; MMPA; Molecular editor; Cheminformatics; Leatherface; QSAR; QSPR; Physicochemical properties; Solubility; Plasma protein binding; Tetrazole; EFFICIENCY; SMILES; STATE;
D O I
10.1016/j.bmcl.2008.12.003
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
Matched molecular pair analysis has been used in design of inhibitors of glycogen phosphorylase. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码:850 / 853
页数:4
相关论文
共 26 条
[1]   FUNCTIONAL-GROUP CONTRIBUTIONS TO DRUG RECEPTOR INTERACTIONS [J].
ANDREWS, PR ;
CRAIK, DJ ;
MARTIN, JL .
JOURNAL OF MEDICINAL CHEMISTRY, 1984, 27 (12) :1648-1657
[2]   Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors [J].
Birch, Alan M. ;
Kenny, Peter W. ;
Oikonomakos, Nikos G. ;
Otterbein, Ludovic ;
Schofield, Paul ;
Whittamore, Paul R. O. ;
Whalley, Dave P. .
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2007, 17 (02) :394-399
[3]  
BIRCH AM, 2006, Patent No. 082400
[4]   MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES [J].
FREE, SM ;
WILSON, JW .
JOURNAL OF MEDICINAL CHEMISTRY, 1964, 7 (04) :395-&
[5]   Sensitivity of glycogen phosphorylase isoforms to indole site inhibitors is markedly dependent on the activation state of the enzyme [J].
Freeman, S. ;
Bartlett, J. B. ;
Convey, G. ;
Hardern, I. ;
Teague, J. L. ;
Loxham, S. J. G. ;
Allen, J. M. ;
Poucher, S. M. ;
Charles, A. D. .
BRITISH JOURNAL OF PHARMACOLOGY, 2006, 149 (06) :775-785
[6]   Structure-activity landscape index: Identifying and quantifying activity cliffs [J].
Guha, Rajarshi ;
Van Drie, John H. .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2008, 48 (03) :646-658
[7]   Statistical analysis of the effects of common chemical substituents on ligand potency [J].
Hajduk, Philip J. ;
Sauer, Daryl R. .
JOURNAL OF MEDICINAL CHEMISTRY, 2008, 51 (03) :553-564
[8]  
Hansch C., 1995, Exploring QSAR, hydrophobic, electronic and steric constants
[9]   A database of historically-observed chemical replacements [J].
Haubertin, David Y. ;
Bruneau, Pierre .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2007, 47 (04) :1294-1302
[10]   The problem of overfitting [J].
Hawkins, DM .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (01) :1-12