Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023809341> ?p ?o ?g. }
Showing items 1 to 62 of
62
with 100 items per page.
- W2023809341 abstract "In metabolomics the identity and role of low mass molecules called metabolites that are produced in cell metabolic processes are investigated. These make them valuable indicators of the phenotype of a biological system. The 'Metabolite Space' is the total chemical universe of metabolites present in all compartments and in all states from any organism. These molecules exhibit common features that form what can be called 'metabolite likeness'. Here, we focus on the human metabolite space, including both endogenous and exogenous (such as drug) metabolites. In order to analyze the 'Metabolite Space', we collected data from the Human Metabolome Database (HMDB) [1] which is a comprehensive database for human metabolites containing over 7000 compounds that were identified in several human biofluids and tissues. As there still remain many compounds to be identified that lay outside the boundaries of this known space, exploring this unknown region is crucial to evaluate 'metabolite likeness'.In order to expand 'Metabolite Space' in our approach we employed the Retrosynthetic Combinatorial Analysis Procedure (RECAP) [2] to generate new molecules that possess features similar to those present in metabolites, however in other (but still likely) rearrangements. We studied how discernible these new molecules are from real metabolites and, hence, whether synthetic organic chemistry reactions are indeed able to expand the known universe of metabolites. We further studied the new chemistry present in the expanded metabolite space by looking at Murcko assemblies [3], ring systems and other chemical properties. The new metabolite space is compared to other small molecules, such as those obtained from the ZINC database, that are not metabolites. By combining all the above analyses we expect to characterize better the metabolite space, and furthermore, to predict the metabolite-likeness of a molecule and to understand its immanent properties." @default.
- W2023809341 created "2016-06-24" @default.
- W2023809341 creator A5011648806 @default.
- W2023809341 creator A5026643759 @default.
- W2023809341 creator A5043068354 @default.
- W2023809341 creator A5044095101 @default.
- W2023809341 creator A5046564913 @default.
- W2023809341 creator A5076255429 @default.
- W2023809341 date "2010-05-01" @default.
- W2023809341 modified "2023-09-26" @default.
- W2023809341 title "Expanding and understanding metabolite space" @default.
- W2023809341 cites W1991286793 @default.
- W2023809341 cites W2060531713 @default.
- W2023809341 doi "https://doi.org/10.1186/1758-2946-2-s1-p39" @default.
- W2023809341 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2867173" @default.
- W2023809341 hasPublicationYear "2010" @default.
- W2023809341 type Work @default.
- W2023809341 sameAs 2023809341 @default.
- W2023809341 citedByCount "0" @default.
- W2023809341 crossrefType "journal-article" @default.
- W2023809341 hasAuthorship W2023809341A5011648806 @default.
- W2023809341 hasAuthorship W2023809341A5026643759 @default.
- W2023809341 hasAuthorship W2023809341A5043068354 @default.
- W2023809341 hasAuthorship W2023809341A5044095101 @default.
- W2023809341 hasAuthorship W2023809341A5046564913 @default.
- W2023809341 hasAuthorship W2023809341A5076255429 @default.
- W2023809341 hasBestOaLocation W20238093411 @default.
- W2023809341 hasConcept C111919701 @default.
- W2023809341 hasConcept C185592680 @default.
- W2023809341 hasConcept C2522767166 @default.
- W2023809341 hasConcept C2777477808 @default.
- W2023809341 hasConcept C2778572836 @default.
- W2023809341 hasConcept C41008148 @default.
- W2023809341 hasConcept C55493867 @default.
- W2023809341 hasConceptScore W2023809341C111919701 @default.
- W2023809341 hasConceptScore W2023809341C185592680 @default.
- W2023809341 hasConceptScore W2023809341C2522767166 @default.
- W2023809341 hasConceptScore W2023809341C2777477808 @default.
- W2023809341 hasConceptScore W2023809341C2778572836 @default.
- W2023809341 hasConceptScore W2023809341C41008148 @default.
- W2023809341 hasConceptScore W2023809341C55493867 @default.
- W2023809341 hasIssue "S1" @default.
- W2023809341 hasLocation W20238093411 @default.
- W2023809341 hasLocation W20238093412 @default.
- W2023809341 hasLocation W20238093413 @default.
- W2023809341 hasOpenAccess W2023809341 @default.
- W2023809341 hasPrimaryLocation W20238093411 @default.
- W2023809341 hasRelatedWork W1753739957 @default.
- W2023809341 hasRelatedWork W1996408511 @default.
- W2023809341 hasRelatedWork W2011282322 @default.
- W2023809341 hasRelatedWork W2024044986 @default.
- W2023809341 hasRelatedWork W2085913165 @default.
- W2023809341 hasRelatedWork W2748952813 @default.
- W2023809341 hasRelatedWork W2754438665 @default.
- W2023809341 hasRelatedWork W2899084033 @default.
- W2023809341 hasRelatedWork W4247880953 @default.
- W2023809341 hasRelatedWork W2521903434 @default.
- W2023809341 hasVolume "2" @default.
- W2023809341 isParatext "false" @default.
- W2023809341 isRetracted "false" @default.
- W2023809341 magId "2023809341" @default.
- W2023809341 workType "article" @default.