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Items: 1 to 50 of 116

1.

Pd-Catalyzed Asymmetric N-Allylation of Amino Acid Esters with Exceptional Levels of Catalyst Control: Stereo-Divergent Synthesis of ProM-15 and Related Bicyclic Dipeptide Mimetics.

Dohmen S, Reiher M, Albat D, Akyol S, Barone M, Neudörfl JM, Kühne R, Schmalz HG.

Chemistry. 2020 Jan 21. doi: 10.1002/chem.202000307. [Epub ahead of print]

PMID:
31961029
2.

Triple-Helix-Stabilizing Effects in Collagen Model Peptides Containing PPII-Helix-Preorganized Diproline Modules.

Maaßen A, Gebauer JM, Theres Abraham E, Grimm I, Neudörfl JM, Kühne R, Neundorf I, Baumann U, Schmalz HG.

Angew Chem Int Ed Engl. 2020 Jan 16. doi: 10.1002/anie.201914101. [Epub ahead of print]

PMID:
31944532
3.

Discovery of BAY-298 and BAY-899: Tetrahydro-1,6-naphthyridine-Based, Potent, and Selective Antagonists of the Luteinizing Hormone Receptor Which Reduce Sex Hormone Levels in Vivo.

Wortmann L, Lindenthal B, Muhn P, Walter A, Nubbemeyer R, Heldmann D, Sobek L, Morandi F, Schrey AK, Moosmayer D, Günther J, Kuhnke J, Koppitz M, Lücking U, Röhn U, Schäfer M, Nowak-Reppel K, Kühne R, Weinmann H, Langer G.

J Med Chem. 2019 Nov 27;62(22):10321-10341. doi: 10.1021/acs.jmedchem.9b01382. Epub 2019 Nov 13.

PMID:
31670515
4.

Exposure and ecotoxicological risk assessment of mixtures of top prescribed pharmaceuticals in Swedish freshwaters.

Lindim C, de Zwart D, Cousins IT, Kutsarova S, Kühne R, Schüürmann G.

Chemosphere. 2019 Apr;220:344-352. doi: 10.1016/j.chemosphere.2018.12.118. Epub 2018 Dec 17.

PMID:
30590300
5.

Applicability of the fish embryo acute toxicity (FET) test (OECD 236) in the regulatory context of Registration, Evaluation, Authorisation, and Restriction of Chemicals (REACH).

Sobanska M, Scholz S, Nyman AM, Cesnaitis R, Gutierrez Alonso S, Klüver N, Kühne R, Tyle H, de Knecht J, Dang Z, Lundbergh I, Carlon C, De Coen W.

Environ Toxicol Chem. 2018 Mar;37(3):657-670. doi: 10.1002/etc.4055. Epub 2018 Feb 16. Review.

PMID:
29226368
6.

PBT assessment under REACH: Screening for low aquatic bioaccumulation with QSAR classifications based on physicochemical properties to replace BCF in vivo testing on fish.

Nendza M, Kühne R, Lombardo A, Strempel S, Schüürmann G.

Sci Total Environ. 2018 Mar;616-617:97-106. doi: 10.1016/j.scitotenv.2017.10.317. Epub 2017 Nov 4.

PMID:
29107783
7.

Contribution of waste water treatment plants to pesticide toxicity in agriculture catchments.

Le TDH, Scharmüller A, Kattwinkel M, Kühne R, Schüürmann G, Schäfer RB.

Ecotoxicol Environ Saf. 2017 Nov;145:135-141. doi: 10.1016/j.ecoenv.2017.07.027. Epub 2017 Jul 18.

PMID:
28732296
8.

An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.

Brehm M, Kafka A, Bamler M, Kühne R, Schüürmann G, Sikk L, Burk J, Burk P, Tamm T, Tämm K, Pokhrel S, Mädler L, Kahru A, Aruoja V, Sihtmäe M, Scott-Fordsmand J, Sorensen PB, Escorihuela L, Roca CP, Fernández A, Giralt F, Rallo R.

Adv Exp Med Biol. 2017;947:257-301. doi: 10.1007/978-3-319-47754-1_9. Review.

PMID:
28168671
9.

Model-predicted occurrence of multiple pharmaceuticals in Swedish surface waters and their flushing to the Baltic Sea.

Lindim C, van Gils J, Cousins IT, Kühne R, Georgieva D, Kutsarova S, Mekenyan O.

Environ Pollut. 2017 Apr;223:595-604. doi: 10.1016/j.envpol.2017.01.062. Epub 2017 Jan 30.

PMID:
28153413
10.

Nontargeted detection and identification of (aromatic) amines in environmental samples based on diagnostic derivatization and LC-high resolution mass spectrometry.

Muz M, Ost N, Kühne R, Schüürmann G, Brack W, Krauss M.

Chemosphere. 2017 Jan;166:300-310. doi: 10.1016/j.chemosphere.2016.09.138. Epub 2016 Oct 2.

PMID:
27705823
11.

Evaluation of route-to-route extrapolation factors based on assessment of repeated dose toxicity studies compiled in the database RepDose®.

Schröder K, Escher SE, Hoffmann-Dörr S, Kühne R, Simetska N, Mangelsdorf I.

Toxicol Lett. 2016 Nov 2;261:32-40. doi: 10.1016/j.toxlet.2016.08.013. Epub 2016 Aug 23.

PMID:
27553675
12.

Enzalutamide in Patients With Castration-Resistant Prostate Cancer Progressing After Docetaxel: Retrospective Analysis of the Swiss Enzalutamide Named Patient Program.

Papazoglou D, Wannesson L, Berthold D, Cathomas R, Gillessen S, Rothermundt C, Hasler L, Winterhalder R, Barth A, Mingrone W, Nussbaum CU, von Rohr L, von Burg P, Schmid M, Richner J, Baumann S, Kühne R, Stenner F, Rothschild SI.

Clin Genitourin Cancer. 2017 Jun;15(3):e315-e323. doi: 10.1016/j.clgc.2016.06.011. Epub 2016 Jun 23.

PMID:
27450512
13.

Micropollutants in European rivers: A mode of action survey to support the development of effect-based tools for water monitoring.

Busch W, Schmidt S, Kühne R, Schulze T, Krauss M, Altenburger R.

Environ Toxicol Chem. 2016 Aug;35(8):1887-99. doi: 10.1002/etc.3460. Epub 2016 Jun 14. Review.

PMID:
27299692
14.

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J, Mackey M, Cheeseright T, Renner G, Renner G, Schmidt TC, Schram J, Egelkraut-Holtus M, van Oeyen A, Kalliokoski T, Fourches D, Ibezim A, Mbah CJ, Adikwu UM, Nwodo NJ, Steudle A, Masek BB, Nagy S, Baker D, Soltanshahi F, Dorfman R, Dubrucq K, Patel H, Koch O, Mrugalla F, Kast SM, Ain QU, Fuchs JE, Owen RM, Omoto K, Torella R, Pryde DC, Glen R, Bender A, Hošek P, Spiwok V, Mervin LH, Barrett I, Firth M, Murray DC, McWilliams L, Cao Q, Engkvist O, Warszycki D, Śmieja M, Bojarski AJ, Aniceto N, Freitas A, Ghafourian T, Herrmann G, Eigner-Pitto V, Naß A, Kurczab R, Bojarski AJ, Lange A, Günther MB, Hennig S, Büttner FM, Schall C, Sievers-Engler A, Ansideri F, Koch P, Stehle T, Laufer S, Böckler FM, Zdrazil B, Montanari F, Ecker GF, Grebner C, Hogner A, Ulander J, Edman K, Guallar V, Tyrchan C, Ulander J, Tyrchan C, Klute W, Bergström F, Kramer C, Nguyen QD, Frach R, Kibies P, Strohfeldt S, Böttcher S, Pongratz T, Horinek D, Kast SM, Rupp B, Al-Yamori R, Lisurek M, Kühne R, Furtado F, van den Broek K, Wessjohann L, Mathea M, Baumann K, Mohamad-Zobir SZ, Fu X, Fan TP, Bender A, Kuhn MA, Sotriffer CA, Zoufir A, Li X, Mervin L, Berg E, Polokoff M, Ihlenfeldt WD, Ihlenfeldt WD, Pretzel J, Alhalabi Z, Fraczkiewicz R, Waldman M, Clark RD, Shaikh N, Garg P, Kos A, Himmler HJ, Sandmann A, Jardin C, Sticht H, Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W, Pöhner IA, Panecka J, Wade RC, Bietz S, Schomburg KT, Hilbig M, Rarey M, Jäger C, Wieczorek V, Westerhoff LM, Borbulevych OY, Demuth HU, Buchholz M, Schmidt D, Rickmeyer T, Krotzky T, Kolb P, Mittal S, Sánchez-García E, Nogueira MS, Oliveira TB, da Costa FB, Schmidt TJ.

J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. No abstract available.

15.

Inhalation TTC values: A new integrative grouping approach considering structural, toxicological and mechanistic features.

Tluczkiewicz I, Kühne R, Ebert RU, Batke M, Schüürmann G, Mangelsdorf I, Escher SE.

Regul Toxicol Pharmacol. 2016 Jul;78:8-23. doi: 10.1016/j.yrtph.2016.03.022. Epub 2016 Apr 1.

PMID:
27041393
16.

Variation in predicted internal concentrations in relation to PBPK model complexity for rainbow trout.

Salmina ES, Wondrousch D, Kühne R, Potemkin VA, Schüürmann G.

Sci Total Environ. 2016 Apr 15;550:586-597. doi: 10.1016/j.scitotenv.2016.01.107. Epub 2016 Feb 2.

PMID:
26849323
17.

Inhalation threshold of toxicological concern (TTC) - Structural alerts discriminate high from low repeated-dose inhalation toxicity.

Schüürmann G, Ebert RU, Tluczkiewicz I, Escher SE, Kühne R.

Environ Int. 2016 Mar;88:123-132. doi: 10.1016/j.envint.2015.12.005. Epub 2015 Dec 29.

PMID:
26735350
18.

Fish embryo toxicity test: identification of compounds with weak toxicity and analysis of behavioral effects to improve prediction of acute toxicity for neurotoxic compounds.

Klüver N, König M, Ortmann J, Massei R, Paschke A, Kühne R, Scholz S.

Environ Sci Technol. 2015 Jun 2;49(11):7002-11. doi: 10.1021/acs.est.5b01910. Epub 2015 May 15.

PMID:
25939044
19.

A Branch-and-Bound Approach for Tautomer Enumeration.

Thalheim T, Wagner B, Kühne R, Middendorf M, Schüürmann G.

Mol Inform. 2015 May;34(5):263-75. doi: 10.1002/minf.201400128. Epub 2015 May 7.

PMID:
27490272
20.

Design and Stereoselective Synthesis of ProM-2: A Spirocyclic Diproline Mimetic with Polyproline Type II (PPII) Helix Conformation.

Reuter C, Opitz R, Soicke A, Dohmen S, Barone M, Chiha S, Klein MT, Neudörfl JM, Kühne R, Schmalz HG.

Chemistry. 2015 Jun 1;21(23):8464-70. doi: 10.1002/chem.201406493. Epub 2015 Apr 23.

PMID:
25906737
21.

A modular toolkit to inhibit proline-rich motif-mediated protein-protein interactions.

Opitz R, Müller M, Reuter C, Barone M, Soicke A, Roske Y, Piotukh K, Huy P, Beerbaum M, Wiesner B, Beyermann M, Schmieder P, Freund C, Volkmer R, Oschkinat H, Schmalz HG, Kühne R.

Proc Natl Acad Sci U S A. 2015 Apr 21;112(16):5011-6. doi: 10.1073/pnas.1422054112. Epub 2015 Apr 6.

22.

White paper on the promotion of an integrated risk assessment concept in European regulatory frameworks for chemicals.

Wilks MF, Roth N, Aicher L, Faust M, Papadaki P, Marchis A, Calliera M, Ginebreda A, Andres S, Kühne R, Schüürmann G; HEROIC consortium.

Sci Total Environ. 2015 Jul 15;521-522:211-8. doi: 10.1016/j.scitotenv.2015.03.065. Epub 2015 Apr 1.

PMID:
25841074
23.

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

Horvath D, Lisurek M, Rupp B, Kühne R, Specker E, von Kries J, Rognan D, Andersson CD, Almqvist F, Elofsson M, Enqvist PA, Gustavsson AL, Remez N, Mestres J, Marcou G, Varnek A, Hibert M, Quintana J, Frank R.

ChemMedChem. 2014 Oct;9(10):2309-26. doi: 10.1002/cmdc.201402126. Epub 2014 Jul 15.

PMID:
25044981
24.

Organic chemicals jeopardize the health of freshwater ecosystems on the continental scale.

Malaj E, von der Ohe PC, Grote M, Kühne R, Mondy CP, Usseglio-Polatera P, Brack W, Schäfer RB.

Proc Natl Acad Sci U S A. 2014 Jul 1;111(26):9549-54. doi: 10.1073/pnas.1321082111. Epub 2014 Jun 16.

25.

Integrated testing strategy (ITS) for bioaccumulation assessment under REACH.

Lombardo A, Roncaglioni A, Benfentati E, Nendza M, Segner H, Fernández A, Kühne R, Franco A, Pauné E, Schüürmann G.

Environ Int. 2014 Aug;69:40-50. doi: 10.1016/j.envint.2014.04.005. Epub 2014 May 4.

PMID:
24806447
26.

Efficient α-helix induction in a linear peptide chain by N-capping with a bridged-tricyclic diproline analogue.

Hack V, Reuter C, Opitz R, Schmieder P, Beyermann M, Neudörfl JM, Kühne R, Schmalz HG.

Angew Chem Int Ed Engl. 2013 Sep 2;52(36):9539-43. doi: 10.1002/anie.201302014. Epub 2013 Jul 19. No abstract available.

PMID:
23873809
27.

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.

Nendza M, Gabbert S, Kühne R, Lombardo A, Roncaglioni A, Benfenati E, Benigni R, Bossa C, Strempel S, Scheringer M, Fernández A, Rallo R, Giralt F, Dimitrov S, Mekenyan O, Bringezu F, Schüürmann G.

Regul Toxicol Pharmacol. 2013 Aug;66(3):301-14. doi: 10.1016/j.yrtph.2013.05.007. Epub 2013 May 21.

PMID:
23707536
28.

The OSIRIS Weight of Evidence approach: ITS for the endpoints repeated-dose toxicity (RepDose ITS).

Tluczkiewicz I, Batke M, Kroese D, Buist H, Aldenberg T, Pauné E, Grimm H, Kühne R, Schüürmann G, Mangelsdorf I, Escher SE.

Regul Toxicol Pharmacol. 2013 Nov;67(2):157-69. doi: 10.1016/j.yrtph.2013.02.004. Epub 2013 Feb 21.

PMID:
23439429
29.

The OSIRIS Weight of Evidence approach: ITS mutagenicity and ITS carcinogenicity.

Buist H, Aldenberg T, Batke M, Escher S, Klein Entink R, Kühne R, Marquart H, Pauné E, Rorije E, Schüürmann G, Kroese D.

Regul Toxicol Pharmacol. 2013 Nov;67(2):170-81. doi: 10.1016/j.yrtph.2013.01.002. Epub 2013 Jan 26.

PMID:
23357514
30.

Read-Across Prediction of the Acute Toxicity of Organic Compounds toward the Water Flea Daphnia magna.

Kühne R, Ebert RU, von der Ohe PC, Ulrich N, Brack W, Schüürmann G.

Mol Inform. 2013 Jan;32(1):108-20. doi: 10.1002/minf.201200085. Epub 2013 Jan 15.

PMID:
27481028
31.

A single glycine-alanine exchange directs ligand specificity of the elephant progestin receptor.

Wierer M, Schrey AK, Kühne R, Ulbrich SE, Meyer HH.

PLoS One. 2012;7(11):e50350. doi: 10.1371/journal.pone.0050350. Epub 2012 Nov 27.

32.

Intramolecular bridges formed by photoswitchable click amino acids.

Hoppmann C, Kühne R, Beyermann M.

Beilstein J Org Chem. 2012;8:884-9. Epub 2012 Jun 13.

33.

Molecular evolution of a peptide GPCR ligand driven by artificial neural networks.

Bandholtz S, Wichard J, Kühne R, Grötzinger C.

PLoS One. 2012;7(5):e36948. doi: 10.1371/journal.pone.0036948. Epub 2012 May 14.

34.

Exercises in pyrrolidine chemistry: gram scale synthesis of a Pro-Pro dipeptide mimetic with a polyproline type II helix conformation.

Reuter C, Huy P, Neudörfl JM, Kühne R, Schmalz HG.

Chemistry. 2011 Oct 17;17(43):12037-44. doi: 10.1002/chem.201101704. Epub 2011 Sep 7.

PMID:
21901773
35.

Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state.

Yu H, Kühne R, Ebert RU, Schüürmann G.

J Chem Inf Model. 2011 Sep 26;51(9):2336-44. doi: 10.1021/ci200233s. Epub 2011 Aug 11.

PMID:
21786761
36.

Occurrence and toxicity of 331 organic pollutants in large rivers of north Germany over a decade (1994 to 2004).

Schäfer RB, von der Ohe PC, Kühne R, Schuüuürmann G, Liess M.

Environ Sci Technol. 2011 Jul 15;45(14):6167-74. doi: 10.1021/es2013006. Epub 2011 Jun 24.

PMID:
21663313
37.

Characterization of structural features controlling the receptiveness of empty class II MHC molecules.

Rupp B, Günther S, Makhmoor T, Schlundt A, Dickhaut K, Gupta S, Choudhary I, Wiesmüller KH, Jung G, Freund C, Falk K, Rötzschke O, Kühne R.

PLoS One. 2011 Apr 14;6(4):e18662. doi: 10.1371/journal.pone.0018662.

38.

Quantitative read-across for predicting the acute fish toxicity of organic compounds.

Schüürmann G, Ebert RU, Kühne R.

Environ Sci Technol. 2011 May 15;45(10):4616-22. doi: 10.1021/es200361r. Epub 2011 Apr 14.

PMID:
21491860
39.

A new risk assessment approach for the prioritization of 500 classical and emerging organic microcontaminants as potential river basin specific pollutants under the European Water Framework Directive.

von der Ohe PC, Dulio V, Slobodnik J, De Deckere E, Kühne R, Ebert RU, Ginebreda A, De Cooman W, Schüürmann G, Brack W.

Sci Total Environ. 2011 May 1;409(11):2064-77. doi: 10.1016/j.scitotenv.2011.01.054.

PMID:
21414651
40.

Chemogenomic analysis of G-protein coupled receptors and their ligands deciphers locks and keys governing diverse aspects of signalling.

Wichard JD, Ter Laak A, Krause G, Heinrich N, Kühne R, Kleinau G.

PLoS One. 2011 Feb 4;6(2):e16811. doi: 10.1371/journal.pone.0016811.

41.

Effects of pesticides monitored with three sampling methods in 24 sites on macroinvertebrates and microorganisms.

Schäfer RB, Pettigrove V, Rose G, Allinson G, Wightwick A, von der Ohe PC, Shimeta J, Kühne R, Kefford BJ.

Environ Sci Technol. 2011 Feb 15;45(4):1665-72. doi: 10.1021/es103227q. Epub 2011 Jan 19.

PMID:
21247100
42.

Comparative analysis of QSAR models for predicting pK(a) of organic oxygen acids and nitrogen bases from molecular structure.

Yu H, Kühne R, Ebert RU, Schüürmann G.

J Chem Inf Model. 2010 Nov 22;50(11):1949-60. doi: 10.1021/ci100306k. Epub 2010 Oct 29.

PMID:
21033677
43.

Building a MCHR1 homology model provides insight into the receptor-antagonist contacts that are important for the development of new anti-obesity agents.

Cirauqui N, Schrey AK, Galiano S, Ceras J, Pérez-Silanes S, Aldana I, Monge A, Kühne R.

Bioorg Med Chem. 2010 Nov 1;18(21):7365-79. doi: 10.1016/j.bmc.2010.09.014. Epub 2010 Sep 15.

PMID:
20932767
44.

Addressing protein-protein interactions with small molecules: a Pro-Pro dipeptide mimic with a PPII helix conformation as a module for the synthesis of PRD-binding ligands.

Zaminer J, Brockmann C, Huy P, Opitz R, Reuter C, Beyermann M, Freund C, Müller M, Oschkinat H, Kühne R, Schmalz HG.

Angew Chem Int Ed Engl. 2010 Sep 17;49(39):7111-5. doi: 10.1002/anie.201001739. No abstract available.

PMID:
20803590
45.

Solid-state NMR and SAXS studies provide a structural basis for the activation of alphaB-crystallin oligomers.

Jehle S, Rajagopal P, Bardiaux B, Markovic S, Kühne R, Stout JR, Higman VA, Klevit RE, van Rossum BJ, Oschkinat H.

Nat Struct Mol Biol. 2010 Sep;17(9):1037-42. doi: 10.1038/nsmb.1891. Epub 2010 Aug 29.

46.

Tautomer identification and tautomer structure generation based on the InChI code.

Thalheim T, Vollmer A, Ebert RU, Kühne R, Schüürmann G.

J Chem Inf Model. 2010 Jul 26;50(7):1223-32. doi: 10.1021/ci1001179.

PMID:
20666407
47.

Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater.

Meinert C, Schymanski E, Küster E, Kühne R, Schüürmann G, Brack W.

Environ Sci Pollut Res Int. 2010 May;17(4):885-97. doi: 10.1007/s11356-009-0286-2. Epub 2010 Jan 30.

PMID:
20119663
48.

Chemical domain of QSAR models from atom-centered fragments.

Kühne R, Ebert RU, Schüürmann G.

J Chem Inf Model. 2009 Dec;49(12):2660-9. doi: 10.1021/ci900313u.

PMID:
19928752
49.

Prediction of the intrinsic hydrogen bond acceptor strength of chemical substances from molecular structure.

Schwöbel J, Ebert RU, Kühne R, Schüürmann G.

J Phys Chem A. 2009 Sep 17;113(37):10104-12. doi: 10.1021/jp904812b.

PMID:
19694415
50.

Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept.

Lisurek M, Rupp B, Wichard J, Neuenschwander M, von Kries JP, Frank R, Rademann J, Kühne R.

Mol Divers. 2010 May;14(2):401-8. doi: 10.1007/s11030-009-9187-z. Epub 2009 Aug 15.

PMID:
19685275

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