000098654 001__ 98654
000098654 005__ 20190316233909.0
000098654 037__ $$aARTICLE
000098654 245__ $$aComputational discovery of biochemical routes to specialty chemicals
000098654 269__ $$a2004
000098654 260__ $$c2004
000098654 336__ $$aJournal Articles
000098654 500__ $$a16-6 FIELD Section Title:Fermentation and Bioindustrial Chemistry
000098654 500__ $$a10, 48
000098654 500__ $$aDepartment of Chemical and Biological Engineering,Northwestern University,Evanston,IL,USA. FIELD URL:
000098654 500__ $$awritten in English.
000098654 520__ $$aA computational framework has been developed for the construction and evaluation of metabolic pathways given input substrates and knowledge of enzyme-catalyzed reactions. Application of the framework creates new and existing routes to both chems. known to exist in biol. systems and chems. novel to biol. systems. In the present application, we focus on biosynthetic routes to 7-carboxyindole, a specialty chem. currently produced by org. synthesis, using chorismate as a starting compd. and the enzyme actions native to the biosynthetic route from chorismate to tryptophan. Graph theory and its assocd. algorithms are exploited to represent mols. and perform enzyme-catalyzed reactions. Through repetitive application of the set of operators representing the enzymic reactions of interest to the reactants and their progeny, reaction pathways are generated automatically. The concept of generalized enzyme function is introduced and defined as the third-level enzyme function (EC i.j.k) according to the four-digit transformations of the enzyme classification system (EC i.j.k.l). This concept maps enzyme-catalyzed reactions to transformations of functional groups and enables the generation of novel species and pathways. Thermodn. properties are calcd. using a group contribution method "on-the-fly" in order to provide one assessment of the relative feasibility of the novel pathways. [on SciFinder (R)]
000098654 6531_ $$aspecialty chem computational discovery biochem
000098654 700__ $$aLi, Chunhui
000098654 700__ $$aHenry, Christopher S.
000098654 700__ $$aJankowski, Matthew D.
000098654 700__ $$aIonita, Justin A.
000098654 700__ $$0240657$$g174688$$aHatzimanikatis, Vassily
000098654 700__ $$aBroadbelt, Linda J.
000098654 773__ $$j59$$tChemical Engineering Science$$k22-23$$q5051-5060
000098654 8564_ $$uhttps://infoscience.epfl.ch/record/98654/files/vh-2004-3.pdf$$zn/a$$s317791
000098654 909C0 $$xU11422$$0252131$$pLCSB
000098654 909CO $$ooai:infoscience.tind.io:98654$$qGLOBAL_SET$$pSB$$particle
000098654 937__ $$aLCSB-ARTICLE-2004-002
000098654 970__ $$a0000000017/LCSB
000098654 973__ $$rREVIEWED$$sPUBLISHED$$aOTHER
000098654 980__ $$aARTICLE