AllChem:: generating and searching 1020synthetically accessible structures

被引:45
作者
Cramer, Richard D. [1 ]
Soltanshahi, Farhad [1 ]
Jilek, Robert [1 ]
Campbell, Brian [1 ]
机构
[1] Tripos Inc, St Louis, MO 63144 USA
关键词
AllChem; CAOS; ChemSpace; Gensyn; topomer;
D O I
10.1007/s10822-006-9093-8
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
AllChem is a system that is intended to make practical the generation and searching of an unprecedentedly vast number (similar to 10(20)) of synthetically accessible and medicinally relevant structures. Also, by providing possible synthetic routes to a structure along with its design rationale, AllChem encourages simultaneous consideration of both costs and benefits during each lead discovery and optimization decision, thereby promising to be effective with synthetic chemists among its primary users. AllChem is still under intensive development so the following initial description necessarily has more the character of an interim progress report than of a finished research publication.
引用
收藏
页码:341 / 350
页数:10
相关论文
共 32 条
[1]   Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries [J].
Andrews, KM ;
Cramer, RD .
JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (09) :1723-1740
[2]   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
[3]   Predicting synthetic accessibility: Application in drug discovery and development [J].
Baber, JC ;
Feher, M .
MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2004, 4 (06) :681-692
[4]   Simplification in synthesis [J].
Bertz, SH ;
Rücker, C ;
Rücker, G ;
Sommer, TJ .
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2003, 2003 (24) :4737-4740
[5]   COMPUTER-AIDED SYNTHESIS DESIGN AT RISC-LINZ - AUTOMATIC EXTRACTION AND USE OF REACTION CLASSES [J].
BLUROCK, ES .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1990, 30 (04) :505-510
[6]   Computational combinatorial chemistry for de novo ligand design: Review and assessment [J].
Caflisch, A ;
Karplus, M .
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 1995, 3 :51-84
[7]   COMPUTER-ASSISTED SYNTHETIC ANALYSIS FOR COMPLEX MOLECULES - METHODS AND PROCEDURES FOR MACHINE GENERATION OF SYNTHETIC INTERMEDIATES [J].
COREY, EJ ;
CRAMER, RD ;
HOWE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (02) :440-&
[8]   COMPUTER-ASSISTED DESIGN OF COMPLEX ORGANIC SYNTHESES [J].
COREY, EJ ;
WIPKE, WT .
SCIENCE, 1969, 166 (3902) :178-&
[9]   Bioisosterism as a molecular diversity descriptor: Steric fields of single ''topomeric'' conformers [J].
Cramer, RD ;
Clark, RD ;
Patterson, DE ;
Ferguson, AM .
JOURNAL OF MEDICINAL CHEMISTRY, 1996, 39 (16) :3060-3069
[10]   Lead hopping. Validation of topomer similarity as a superior predictor of similar biological activities [J].
Cramer, RD ;
Jilek, RJ ;
Guessregen, S ;
Clark, SJ ;
Wendt, B ;
Clark, RD .
JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (27) :6777-6791