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Items: 24

1.

Halogens in Protein-Ligand Binding Mechanism: A Structural Perspective.

Shinada NK, de Brevern AG, Schmidtke P.

J Med Chem. 2019 May 28. doi: 10.1021/acs.jmedchem.8b01453. [Epub ahead of print]

PMID:
31117513
2.

Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3.

Arimany-Nardi C, Claudio-Montero A, Viel-Oliva A, Schmidtke P, Estarellas C, Barril X, Bidon-Chanal A, Pastor-Anglada M.

Mol Pharm. 2017 Jun 5;14(6):1980-1987. doi: 10.1021/acs.molpharmaceut.7b00085. Epub 2017 May 9.

PMID:
28441873
3.

Dynamic undocking and the quasi-bound state as tools for drug discovery.

Ruiz-Carmona S, Schmidtke P, Luque FJ, Baker L, Matassova N, Davis B, Roughley S, Murray J, Hubbard R, Barril X.

Nat Chem. 2017 Mar;9(3):201-206. doi: 10.1038/nchem.2660. Epub 2016 Nov 14.

PMID:
28221352
4.

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.

5.

Dynamics of hERG closure allow novel insights into hERG blocking by small molecules.

Schmidtke P, Ciantar M, Theret I, Ducrot P.

J Chem Inf Model. 2014 Aug 25;54(8):2320-33. doi: 10.1021/ci5001373. Epub 2014 Jul 18.

PMID:
25000969
6.

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids.

Ruiz-Carmona S, Alvarez-Garcia D, Foloppe N, Garmendia-Doval AB, Juhos S, Schmidtke P, Barril X, Hubbard RE, Morley SD.

PLoS Comput Biol. 2014 Apr 10;10(4):e1003571. doi: 10.1371/journal.pcbi.1003571. eCollection 2014 Apr.

7.

Surface expression and genotypes of Toll-like receptors 2 and 4 in patients with juvenile idiopathic arthritis and systemic lupus erythematosus.

Kirchner M, Sonnenschein A, Schoofs S, Schmidtke P, Umlauf VN, Mannhardt-Laakmann W.

Pediatr Rheumatol Online J. 2013 Mar 5;11(1):9. doi: 10.1186/1546-0096-11-9.

8.

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design.

Schmidtke P, Luque FJ, Murray JB, Barril X.

J Am Chem Soc. 2011 Nov 23;133(46):18903-10. doi: 10.1021/ja207494u. Epub 2011 Oct 28.

PMID:
21981450
9.

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.

Schmidtke P, Bidon-Chanal A, Luque FJ, Barril X.

Bioinformatics. 2011 Dec 1;27(23):3276-85. doi: 10.1093/bioinformatics/btr550. Epub 2011 Oct 3.

PMID:
21967761
10.

Large-scale comparison of four binding site detection algorithms.

Schmidtke P, Souaille C, Estienne F, Baurin N, Kroemer RT.

J Chem Inf Model. 2010 Dec 27;50(12):2191-200. doi: 10.1021/ci1000289. Epub 2010 Sep 9.

PMID:
20828173
11.

Understanding and predicting druggability. A high-throughput method for detection of drug binding sites.

Schmidtke P, Barril X.

J Med Chem. 2010 Aug 12;53(15):5858-67. doi: 10.1021/jm100574m.

PMID:
20684613
12.

fpocket: online tools for protein ensemble pocket detection and tracking.

Schmidtke P, Le Guilloux V, Maupetit J, Tufféry P.

Nucleic Acids Res. 2010 Jul;38(Web Server issue):W582-9. doi: 10.1093/nar/gkq383. Epub 2010 May 16.

13.

Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana.

Faggiano S, Abbruzzetti S, Spyrakis F, Grandi E, Viappiani C, Bruno S, Mozzarelli A, Cozzini P, Astegno A, Dominici P, Brogioni S, Feis A, Smulevich G, Carrillo O, Schmidtke P, Bidon-Chanal A, Luque FJ.

J Phys Chem B. 2009 Dec 10;113(49):16028-38. doi: 10.1021/jp9074477.

PMID:
19954242
14.

Fpocket: an open source platform for ligand pocket detection.

Le Guilloux V, Schmidtke P, Tuffery P.

BMC Bioinformatics. 2009 Jun 2;10:168. doi: 10.1186/1471-2105-10-168.

15.

Cordycepin is an immunoregulatory active ingredient of Cordyceps sinensis.

Zhou X, Luo L, Dressel W, Shadier G, Krumbiegel D, Schmidtke P, Zepp F, Meyer CU.

Am J Chin Med. 2008;36(5):967-80.

PMID:
19051361
16.

Boosting interleukin-10 production: therapeutic effects and mechanisms.

Zhou X, Schmidtke P, Zepp F, Meyer CU.

Curr Drug Targets Immune Endocr Metabol Disord. 2005 Dec;5(4):465-75. Review.

PMID:
16375698
17.

Cell mediated and antibody immune response to inactivated hepatitis A vaccine.

Schmidtke P, Habermehl P, Knuf M, Meyer CU, Sänger R, Zepp F.

Vaccine. 2005 Oct 25;23(44):5127-32.

PMID:
16054733
18.

Efficient maturation and cytokine production of neonatal DCs requires combined proinflammatory signals.

Krumbiegel D, Rohr J, Schmidtke P, Knuf M, Zepp F, Meyer CU.

Clin Dev Immunol. 2005 Jun;12(2):99-105.

19.

Microdeletion of target sites for insulator protein CTCF in a chromosome 11p15 imprinting center in Beckwith-Wiedemann syndrome and Wilms' tumor.

Prawitt D, Enklaar T, Gärtner-Rupprecht B, Spangenberg C, Oswald M, Lausch E, Schmidtke P, Reutzel D, Fees S, Lucito R, Korzon M, Brozek I, Limon J, Housman DE, Pelletier J, Zabel B.

Proc Natl Acad Sci U S A. 2005 Mar 15;102(11):4085-90. Epub 2005 Mar 2.

20.

Premature senescence is a primary fail-safe mechanism of ERBB2-driven tumorigenesis in breast carcinoma cells.

Trost TM, Lausch EU, Fees SA, Schmitt S, Enklaar T, Reutzel D, Brixel LR, Schmidtke P, Maringer M, Schiffer IB, Heimerdinger CK, Hengstler JG, Fritz G, Bockamp EO, Prawitt D, Zabel BU, Spangenberg C.

Cancer Res. 2005 Feb 1;65(3):840-9.

21.

[Lymphadenitis colli due to non-tuberculous mycobacteria (NTM): a case-series and review of the literature].

Knuf M, Habermehl P, Zepp F, Schmidtke P, Mannhardt-Laakmann W, Huppertz HI, Rüsch-Gerdes S, Erdnüss F, Kowalzik F, Schmitt HJ.

Klin Padiatr. 2003 Jan-Feb;215(1):9-15. German.

PMID:
12545419
22.

Effect of cordycepin on interleukin-10 production of human peripheral blood mononuclear cells.

Zhou X, Meyer CU, Schmidtke P, Zepp F.

Eur J Pharmacol. 2002 Oct 25;453(2-3):309-17.

PMID:
12398919
23.

Immunogenicity and reactogenicity of HbOC vaccine administered simultaneously with acellular pertussis vaccine (DTaP) into either arms or thighs of infants.

Schmitt HJ, Wirsing von König CH, Zepp F, Huff J, Jahn K, Schmidtke P, Meyer C, Habermehl P, Uhlenbusch R, Angersbach P.

Infection. 1997 Sep-Oct;25(5):298-302.

PMID:
9334865
24.

Pertussis-specific cell-mediated immunity in infants after vaccination with a tricomponent acellular pertussis vaccine.

Zepp F, Knuf M, Habermehl P, Schmitt JH, Rebsch C, Schmidtke P, Clemens R, Slaoui M.

Infect Immun. 1996 Oct;64(10):4078-84.

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