Data-driven computer aided synthesis design

Drug Discovery Today: Technologies

Volumn 10, Issue 3, 2013, Pages

  Ravitz, Orr ^a  

^a SimBioSys Inc   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

GABAPENTIN; VALSARTAN;

ALGORITHM; BIOINFORMATICS; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; COMPUTER AIDED SYNTHESIS DESIGN; COMPUTER INTERFACE; DATA MINING; DRUG STRUCTURE; INTERNET; RETROSYNTHETIC ANALYSIS; REVIEW; SYNTHESIS;

COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTER-AIDED DESIGN; DRUG DESIGN;

EID: 84879207821     PISSN: None     EISSN: 17406749     Source Type: Journal    
DOI: 10.1016/j.ddtec.2013.01.005     Document Type: Review

References (16)

1. A. Cook Computer-aided synthesis design: 40 years on WIREs Comput. Mol. Sci. 2 2011 79 107
2. E.J. Corey General methods for the construction of complex molecules Pure Appl. Chem. 14 1967 19 38
3. E.J. Corey, and W.T. Wipke Computer-assisted design of complex organic syntheses Science 166 1969 178 192
4. E.J. Corey Computer-assisted analysis in organic synthesis Science 228 1985 408 418
5. J. Law Route designer: a retrosynthetic analysis tool utilizing a clustering methodology J. Chem. Inf. Model. 49 2009 593 602
6. C.M. Gothard Rewiring chemistry: algorithmic discovery and experimental validation of one-pot reactions in the network of organic chemistry Angew. Chem. Int. Ed. 51 2012 7922 7927
7. M. Kowalik Parallel optimization of synthetic pathways within the network of organic chemistry Angew. Chem. Int. Ed. 51 2012 7928 7932
8. P.E. Fuller Chemical network algorithms for the risk assessment and management of chemical threats Angew. Chem. Int. Ed. 51 2012 7933 7937
9. A. Broghini Chemical reactivity predictions: use of data mining techniques for analyzing regioselective azidolysis of epoxides J. Comput. Chem. 31 2010 2612 2619
10. F. Pennerath Graph-mining algorithm for the evaluation of bond formability J. Chem. Inf. Model. 50 2010 221 239
11. W.L. Jorgensen CAMEO: a program for the logical prediction of organic reactions Pure Appl. Chem. 62 1990 1921 1932
12. I.M. Socorro, and J.M. Goodman The ROBIA program for predicting organic reactivity J. Chem. Inf. Model. 46 2006 606 614
13. J.H. Chen, and P. Baldi No electron left behind: a rule-based expert system to predict chemical reactions and reaction mechanisms J. Chem. Inf. Model. 49 2009 2034 2043
14. M.A. Kayala Learning to predict chemical reactions J. Chem. Inf. Model. 51 2011 2209 2222
15. M. Boehm Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces J. Med. Chem. 51 2008 2468 2480
16. W.D. Ihlenfeldt, and J. Gasteiger Computer-assisted planning of organic syntheses: the second generation of programs Angew. Chem. Int. Ed. Engl. 34 1996 2613 2633