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Iterative Strategy (iterative + strategy)
Selected AbstractsAn iterative strategy for the synthesis of oligothiophenes by catalytic cross-coupling reactionsHETEROATOM CHEMISTRY, Issue 2 2004Thomas Pinault An iterative strategy for the synthesis of new sulfur-functionalized oligothiophenes by Suzuki or Stille cross-coupling reactions was applied to the reaction of 4-bromo-tert-butylphenylthioether with thiophene derivatives. The planarity of the oligothiophenes obtained was confirmed by the single-crystal X-ray structure analysis of 2-(4,-tert-butylthiophenyl)thiophene, which shows a potentially large electronic conjugation length. © 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:121,126, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.10224 [source] Enhancing molecular discovery using descriptor-free rearrangement clustering techniques for sparse data setsAICHE JOURNAL, Issue 2 2010Peter A. DiMaggio Jr. Abstract This article presents a descriptor-free method for estimating library compounds with desired properties from synthesizing and assaying minimal library space. The method works by identifying the optimal substituent ordering (i.e., the optimal encoding integer assignment to each functional group on every substituent site of molecular scaffold) based on a global pairwise difference metric intended to capture smoothness of the compound library. The reordering can be accomplished via a (i) mixed-integer linear programming (MILP) model, (ii) genetic algorithm based approach, or (iii) heuristic approach. We present performance comparisons between these techniques as well as an independent analysis of characteristics of the MILP model. Two sparsely sampled data matrices provided by Pfizer are analyzed to validate the proposed approach and we show that the rearrangement of these matrices leads to regular property landscapes which enable reliable property estimation/interpolation over the full library space. An iterative strategy for compound synthesis is also introduced that utilizes the results of the reordered data to direct the synthesis toward desirable compounds. We demonstrate in a simulated experiment using held out subsets of the data that the proposed iterative technique is effective in identifying compounds with desired physical properties. © 2009 American Institute of Chemical Engineers AIChE J, 2010 [source] Accelerated iterative strategy for the divergent synthesis of dendritic macromolecules using a combination of living radical polymerization and an irreversible terminator multifunctional initiatorJOURNAL OF POLYMER SCIENCE (IN TWO SECTIONS), Issue 20 2005Virgil Percec Abstract Our laboratory has reported the elaboration of an iterative strategy for the synthesis of dendritic macromolecules from conventional monomers. This synthetic method involves a combination of self-regulated metal-catalyzed living radical polymerization initiated from arenesulfonyl chlorides and an irreversible terminator multifunctional initiator (TERMINI). The previous TERMINI, (1,1-dimethylethyl)[[1-[3,5-bis(S -phenyl-4- N,N, diethylthiocarbamate)phenyl]ethenyl]oxy]dimethylsilane, was prepared in nine reaction steps. The replacement of the previous TERMINI with one that requires only three steps for its synthesis, diethylthiocarbamic acid S -{3-[1-(tert -butyl-dimethyl-silanyloxy)-vinyl]-5-diethylcarbamoylsulfanyl-phenyl} ester, and the use of the more reactive Cu2S/2,2,-bipyridine rather than the Cu2O/2,2,-bipyridine self-regulated catalyst have generated an accelerated method for the synthesis of dendritic macromolecules. This method provides rational design strategies for the synthesis of dendritic macromolecules with different compaction by the use of a single monomer. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 4894,4906, 2005 [source] | ||||||||||