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Items: 1 to 20 of 93

1.

NaPLeS: a natural products likeness scorer-web application and database.

Sorokina M, Steinbeck C.

J Cheminform. 2019 Aug 9;11(1):55. doi: 10.1186/s13321-019-0378-z.

2.

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry.

Herres-Pawlis S, Koepler O, Steinbeck C.

Angew Chem Int Ed Engl. 2019 Aug 5;58(32):10766-10768. doi: 10.1002/anie.201907260. Epub 2019 Jul 17.

PMID:
31313429
3.

Automated structure prediction of trans-acyltransferase polyketide synthase products.

Helfrich EJN, Ueoka R, Dolev A, Rust M, Meoded RA, Bhushan A, Califano G, Costa R, Gugger M, Steinbeck C, Moreno P, Piel J.

Nat Chem Biol. 2019 Aug;15(8):813-821. doi: 10.1038/s41589-019-0313-7. Epub 2019 Jul 15.

4.

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).

Fritsch S, Neumann S, Schaub J, Steinbeck C, Zielesny A.

J Cheminform. 2019 Jun 4;11(1):37. doi: 10.1186/s13321-019-0361-8.

5.

Interoperable and scalable data analysis with microservices: applications in metabolomics.

Emami Khoonsari P, Moreno P, Bergmann S, Burman J, Capuccini M, Carone M, Cascante M, de Atauri P, Foguet C, Gonzalez-Beltran AN, Hankemeier T, Haug K, He S, Herman S, Johnson D, Kale N, Larsson A, Neumann S, Peters K, Pireddu L, Rocca-Serra P, Roger P, Rueedi R, Ruttkies C, Sadawi N, Salek RM, Sansone SA, Schober D, Selivanov V, Thévenot EA, van Vliet M, Zanetti G, Steinbeck C, Kultima K, Spjuth O.

Bioinformatics. 2019 Oct 1;35(19):3752-3760. doi: 10.1093/bioinformatics/btz160.

6.

PhenoMeNal: processing and analysis of metabolomics data in the cloud.

Peters K, Bradbury J, Bergmann S, Capuccini M, Cascante M, de Atauri P, Ebbels TMD, Foguet C, Glen R, Gonzalez-Beltran A, Günther UL, Handakas E, Hankemeier T, Haug K, Herman S, Holub P, Izzo M, Jacob D, Johnson D, Jourdan F, Kale N, Karaman I, Khalili B, Emami Khonsari P, Kultima K, Lampa S, Larsson A, Ludwig C, Moreno P, Neumann S, Novella JA, O'Donovan C, Pearce JTM, Peluso A, Piras ME, Pireddu L, Reed MAC, Rocca-Serra P, Roger P, Rosato A, Rueedi R, Ruttkies C, Sadawi N, Salek RM, Sansone SA, Selivanov V, Spjuth O, Schober D, Thévenot EA, Tomasoni M, van Rijswijk M, van Vliet M, Viant MR, Weber RJM, Zanetti G, Steinbeck C.

Gigascience. 2019 Feb 1;8(2). pii: giy149. doi: 10.1093/gigascience/giy149.

7.

Correction: The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

McAlpine JB, Chen SN, Kutateladze A, MacMillan JB, Appendino G, Barison A, Beniddir MA, Biavatti MW, Bluml S, Boufridi A, Butler MS, Capon RJ, Choi YH, Coppage D, Crews P, Crimmins MT, Csete M, Dewapriya P, Egan JM, Garson MJ, Genta-Jouve G, Gerwick WH, Gross H, Harper MK, Hermanto P, Hook JM, Hunter L, Jeannerat D, Ji NY, Johnson TA, Kingston DGI, Koshino H, Lee HW, Lewin G, Li J, Linington RG, Liu M, McPhail KL, Molinski TF, Moore BS, Nam JW, Neupane RP, Niemitz M, Nuzillard JM, Oberlies NH, Ocampos FMM, Pan G, Quinn RJ, Reddy DS, Renault JH, Rivera-Chávez J, Robien W, Saunders CM, Schmidt TJ, Seger C, Shen B, Steinbeck C, Stuppner H, Sturm S, Taglialatela-Scafati O, Tantillo DJ, Verpoorte R, Wang BG, Williams CM, Williams PG, Wist J, Yue JM, Zhang C, Xu Z, Simmler C, Lankin DC, Bisson J, Pauli GF.

Nat Prod Rep. 2019 Jan 1;36(1):248-249. doi: 10.1039/c8np90041h. Epub 2018 Nov 23.

8.

The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

McAlpine JB, Chen SN, Kutateladze A, MacMillan JB, Appendino G, Barison A, Beniddir MA, Biavatti MW, Bluml S, Boufridi A, Butler MS, Capon RJ, Choi YH, Coppage D, Crews P, Crimmins MT, Csete M, Dewapriya P, Egan JM, Garson MJ, Genta-Jouve G, Gerwick WH, Gross H, Harper MK, Hermanto P, Hook JM, Hunter L, Jeannerat D, Ji NY, Johnson TA, Kingston DGI, Koshino H, Lee HW, Lewin G, Li J, Linington RG, Liu M, McPhail KL, Molinski TF, Moore BS, Nam JW, Neupane RP, Niemitz M, Nuzillard JM, Oberlies NH, Ocampos FMM, Pan G, Quinn RJ, Reddy DS, Renault JH, Rivera-Chávez J, Robien W, Saunders CM, Schmidt TJ, Seger C, Shen B, Steinbeck C, Stuppner H, Sturm S, Taglialatela-Scafati O, Tantillo DJ, Verpoorte R, Wang BG, Williams CM, Williams PG, Wist J, Yue JM, Zhang C, Xu Z, Simmler C, Lankin DC, Bisson J, Pauli GF.

Nat Prod Rep. 2019 Jan 1;36(1):35-107. doi: 10.1039/c7np00064b. Epub 2018 Jul 13. Review. Erratum in: Nat Prod Rep. 2018 Nov 23;:.

9.

A decade after the metabolomics standards initiative it's time for a revision.

Spicer RA, Salek R, Steinbeck C.

Sci Data. 2017 Sep 26;4:170138. doi: 10.1038/sdata.2017.138. No abstract available.

10.

Expanding the Rubterolone Family: Intrinsic Reactivity and Directed Diversification of PKS-derived Pyrans.

Guo H, Benndorf R, König S, Leichnitz D, Weigel C, Peschel G, Berthel P, Kaiser M, Steinbeck C, Werz O, Poulsen M, Beemelmanns C.

Chemistry. 2018 Aug 6;24(44):11319-11324. doi: 10.1002/chem.201802066. Epub 2018 Jul 16.

PMID:
29846024
11.

Current Challenges in Plant Eco-Metabolomics.

Peters K, Worrich A, Weinhold A, Alka O, Balcke G, Birkemeyer C, Bruelheide H, Calf OW, Dietz S, Dührkop K, Gaquerel E, Heinig U, Kücklich M, Macel M, Müller C, Poeschl Y, Pohnert G, Ristok C, Rodríguez VM, Ruttkies C, Schuman M, Schweiger R, Shahaf N, Steinbeck C, Tortosa M, Treutler H, Ueberschaar N, Velasco P, Weiß BM, Widdig A, Neumann S, Dam NMV.

Int J Mol Sci. 2018 May 6;19(5). pii: E1385. doi: 10.3390/ijms19051385. Review.

12.

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

Pupier M, Nuzillard JM, Wist J, Schlörer NE, Kuhn S, Erdelyi M, Steinbeck C, Williams AJ, Butts C, Claridge TDW, Mikhova B, Robien W, Dashti H, Eghbalnia HR, Farès C, Adam C, Kessler P, Moriaud F, Elyashberg M, Argyropoulos D, Pérez M, Giraudeau P, Gil RR, Trevorrow P, Jeannerat D.

Magn Reson Chem. 2018 Aug;56(8):703-715. doi: 10.1002/mrc.4737. Epub 2018 May 16.

13.

In vivo and in vitro identification of Z-BOX C - a new bilirubin oxidation end product.

Ritter M, Neupane S, Seidel RA, Steinbeck C, Pohnert G.

Org Biomol Chem. 2018 May 15;16(19):3553-3555. doi: 10.1039/c8ob00164b.

PMID:
29532847
14.

A lost opportunity for science: journals promote data sharing in metabolomics but do not enforce it.

Spicer RA, Steinbeck C.

Metabolomics. 2018;14(1):16. doi: 10.1007/s11306-017-1309-5. Epub 2017 Dec 26.

15.

The future of metabolomics in ELIXIR.

van Rijswijk M, Beirnaert C, Caron C, Cascante M, Dominguez V, Dunn WB, Ebbels TMD, Giacomoni F, Gonzalez-Beltran A, Hankemeier T, Haug K, Izquierdo-Garcia JL, Jimenez RC, Jourdan F, Kale N, Klapa MI, Kohlbacher O, Koort K, Kultima K, Le Corguillé G, Moreno P, Moschonas NK, Neumann S, O'Donovan C, Reczko M, Rocca-Serra P, Rosato A, Salek RM, Sansone SA, Satagopam V, Schober D, Shimmo R, Spicer RA, Spjuth O, Thévenot EA, Viant MR, Weber RJM, Willighagen EL, Zanetti G, Steinbeck C.

Version 2. F1000Res. 2017 Sep 6 [revised 2017 Jan 1];6. pii: ELIXIR-1649. doi: 10.12688/f1000research.12342.2. eCollection 2017.

16.

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Willighagen EL, Mayfield JW, Alvarsson J, Berg A, Carlsson L, Jeliazkova N, Kuhn S, Pluskal T, Rojas-Chertó M, Spjuth O, Torrance G, Evelo CT, Guha R, Steinbeck C.

J Cheminform. 2017 Sep 20;9(1):53. doi: 10.1186/s13321-017-0231-1. No abstract available.

17.

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Willighagen EL, Mayfield JW, Alvarsson J, Berg A, Carlsson L, Jeliazkova N, Kuhn S, Pluskal T, Rojas-Chertó M, Spjuth O, Torrance G, Evelo CT, Guha R, Steinbeck C.

J Cheminform. 2017 Jun 6;9(1):33. doi: 10.1186/s13321-017-0220-4. Erratum in: J Cheminform. 2017 Sep 20;9(1):53.

18.

nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data.

Schober D, Jacob D, Wilson M, Cruz JA, Marcu A, Grant JR, Moing A, Deborde C, de Figueiredo LF, Haug K, Rocca-Serra P, Easton J, Ebbels TMD, Hao J, Ludwig C, Günther UL, Rosato A, Klein MS, Lewis IA, Luchinat C, Jones AR, Grauslys A, Larralde M, Yokochi M, Kobayashi N, Porzel A, Griffin JL, Viant MR, Wishart DS, Steinbeck C, Salek RM, Neumann S.

Anal Chem. 2018 Jan 2;90(1):649-656. doi: 10.1021/acs.analchem.7b02795. Epub 2017 Dec 14.

19.

Compliance with minimum information guidelines in public metabolomics repositories.

Spicer RA, Salek R, Steinbeck C.

Sci Data. 2017 Sep 26;4:170137. doi: 10.1038/sdata.2017.137.

20.

Navigating freely-available software tools for metabolomics analysis.

Spicer R, Salek RM, Moreno P, Cañueto D, Steinbeck C.

Metabolomics. 2017;13(9):106. doi: 10.1007/s11306-017-1242-7. Epub 2017 Aug 9. Review.

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