Predicting synthetic accessibility: Application in drug discovery and development

被引:51
作者
Baber, JC [1 ]
Feher, M [1 ]
机构
[1] SignalGene Inc, Guelph, ON N1G 4P7, Canada
关键词
synthetic accessibility; synthetic feasibility; drug discovery; drug development; screening; prioritization; retrosynthetic analysis;
D O I
10.2174/1389557043403765
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
The estimation and use of synthetic accessibility in the drug discovery process is discussed. A distinction is drawn between synthetic feasibility and accessibility and the practical uses of an accessibility score are examined. Various techniques used in the estimation of accessibility are described and their utility and potential accuracy compared.
引用
收藏
页码:681 / 692
页数:12
相关论文
共 60 条
[1]   Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? [J].
Ajay ;
Walters, WP ;
Murcko, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1998, 41 (18) :3314-3324
[2]  
[Anonymous], 1987, J CHEMOM, DOI DOI 10.1002/CEM.1180010303
[3]   SYBYL line notation (SLN): A versatile language for chemical structure representation [J].
Ash, S ;
Cline, MA ;
Homer, RW ;
Hurst, T ;
Smith, GB .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (01) :71-79
[4]  
BABER JC, 1998, THESIS U LEEDS
[5]   SUBSTRUCTURE SEARCHING METHODS - OLD AND NEW [J].
BARNARD, JM .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (04) :532-538
[6]  
BARTLETT PA, 1989, MOL RECOGNITION CHEM, P182
[7]   CASREACT - MORE THAN A MILLION REACTIONS [J].
BLAKE, JE ;
DANA, RC .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1990, 30 (04) :394-399
[8]   MULTIPLE HIGHLY DIVERSE STRUCTURES COMPLEMENTARY TO ENZYME BINDING-SITES - RESULTS OF EXTENSIVE APPLICATION OF A DE-NOVO DESIGN METHOD INCORPORATING COMBINATORIAL GROWTH [J].
BOHACEK, RS ;
MCMARTIN, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (13) :5560-5571
[9]  
BOHM H.-J., 1997, COMPUTER ASSISTED LE, P125
[10]   LUDI - RULE-BASED AUTOMATIC DESIGN OF NEW SUBSTITUENTS FOR ENZYME-INHIBITOR LEADS [J].
BOHM, HJ .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (06) :593-606