Document Detail

Search for complexity generating chemical transformations by combining connectivity analysis and cascade transformation patterns.
MedLine Citation:
PMID:  20681604     Owner:  NLM     Status:  MEDLINE    
Retrosynthetic analysis involved in a backward search for strategic disconnections is still the most powerful strategy, recently advanced by topology-based complexity estimation, for discovering the shortest sequences of transformations and chemical synthesis planning. Therein, we propose an alternative strategy that combines backward and forward search embodied within a mathematical model of generating chemical transformations. The backward reasoning involves a new concept of the strategic bond tree for alternative multibond disconnections of a target molecule. In the forward direction, each combination of the resulted structural fragments is examined for reconstruction of the target structure by means of biomimetic transformation patterns that describe one-pot multibond forming reactions. The algorithm has been implemented into the CSB system, and its performance is illustrated by examples of published complex molecule syntheses for comparison and analysis. This paper describes the strategy for discovering the shortest synthetic pathways based on the multibond forming cascade transformations for application in synthesis design and generating synthetically accessible product libraries.
Grazyna Nowak; Grzegorz Fic
Related Documents :
17503374 - Hybrid gibbs-sampling algorithm for challenging motif discovery: gibbsdst.
2715794 - Constrained search of conformational hyperspace.
19844034 - Molecular replacement: the probabilistic approach of the program remo09 and its applica...
22078314 - Loss of air sacs improved hominin speech abilities.
12556284 - Ideal types, stereotypes and classes.
963214 - Sedimentation equilibrium techniques: multiple speed analyses and an overspeed procedure.
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  50     ISSN:  1549-960X     ISO Abbreviation:  J Chem Inf Model     Publication Date:  2010 Aug 
Date Detail:
Created Date:  2010-08-23     Completed Date:  2010-12-20     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  United States    
Other Details:
Languages:  eng     Pagination:  1369-77     Citation Subset:  IM    
Departments of Physical Chemistry and Computer Chemistry, Faculty of Chemistry, Rzeszow University of Technology, Al. Powstancow Warszawy 6, 35-959 Rzeszow, Poland.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Biomimetics / methods
Chemical Processes*
Combinatorial Chemistry Techniques / methods
Molecular Structure

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Total synthesis of lehualide B by allylic alcohol-alkyne reductive cross-coupling.
Next Document:  Design and synthesis of vanadium hydrazide gels for Kubas-type hydrogen adsorption: a new class of h...