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Items: 1 to 20 of 22

1.

TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows.

Sydow D, Wichmann M, Rodríguez-Guerra J, Goldmann D, Landrum G, Volkamer A.

J Chem Inf Model. 2019 Oct 15. doi: 10.1021/acs.jcim.9b00662. [Epub ahead of print]

PMID:
31612715
2.

Probing 2H-Indazoles as Templates for SGK1, Tie2, and SRC Kinase Inhibitors.

Schoene J, Gazzi T, Lindemann P, Christmann M, Volkamer A, Nazaré M.

ChemMedChem. 2019 Aug 20;14(16):1514-1527. doi: 10.1002/cmdc.201900328. Epub 2019 Jul 31.

PMID:
31264364
3.

TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data.

Sydow D, Morger A, Driller M, Volkamer A.

J Cheminform. 2019 Apr 8;11(1):29. doi: 10.1186/s13321-019-0351-x.

4.

Advances and Challenges in Computational Target Prediction.

Sydow D, Burggraaff L, Szengel A, van Vlijmen HWT, IJzerman AP, van Westen GJP, Volkamer A.

J Chem Inf Model. 2019 May 28;59(5):1728-1742. doi: 10.1021/acs.jcim.8b00832. Epub 2019 Feb 28.

PMID:
30817146
5.

Oxazole-Bridged Combretastatin A-4 Derivatives with Tethered Hydroxamic Acids: Structure⁻Activity Relations of New Inhibitors of HDAC and/or Tubulin Function.

Schmitt F, Gosch LC, Dittmer A, Rothemund M, Mueller T, Schobert R, Biersack B, Volkamer A, Höpfner M.

Int J Mol Sci. 2019 Jan 17;20(2). pii: E383. doi: 10.3390/ijms20020383.

6.

Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces.

Mortier J, Dhakal P, Volkamer A.

Molecules. 2018 Aug 6;23(8). pii: E1959. doi: 10.3390/molecules23081959.

7.

Transition from Academia to Industry and Back.

Volkamer A, Riniker S.

J Chem Inf Model. 2018 Aug 27;58(8):1469-1472. doi: 10.1021/acs.jcim.8b00459. Epub 2018 Jul 30.

PMID:
30058337
8.

In silico methods - Computational alternatives to animal testing.

Lang A, Volkamer A, Behm L, Röblitz S, Ehrig R, Schneider M, Geris L, Wichard J, Buttgereit F.

ALTEX. 2018;35(1):124-126. doi: 10.14573/altex.1712031. No abstract available.

9.

From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library.

Bietz S, Inhester T, Lauck F, Sommer K, von Behren MM, Fährrolfes R, Flachsenberg F, Meyder A, Nittinger E, Otto T, Hilbig M, Schomburg KT, Volkamer A, Rarey M.

J Biotechnol. 2017 Nov 10;261:207-214. doi: 10.1016/j.jbiotec.2017.06.004. Epub 2017 Jun 11. Review.

10.

ProteinsPlus: a web portal for structure analysis of macromolecules.

Fährrolfes R, Bietz S, Flachsenberg F, Meyder A, Nittinger E, Otto T, Volkamer A, Rarey M.

Nucleic Acids Res. 2017 Jul 3;45(W1):W337-W343. doi: 10.1093/nar/gkx333.

11.

KinMap: a web-based tool for interactive navigation through human kinome data.

Eid S, Turk S, Volkamer A, Rippmann F, Fulle S.

BMC Bioinformatics. 2017 Jan 5;18(1):16. doi: 10.1186/s12859-016-1433-7.

12.

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.

13.

Identification and Visualization of Kinase-Specific Subpockets.

Volkamer A, Eid S, Turk S, Rippmann F, Fulle S.

J Chem Inf Model. 2016 Feb 22;56(2):335-46. doi: 10.1021/acs.jcim.5b00627. Epub 2016 Jan 29.

PMID:
26735903
14.

Pocketome of human kinases: prioritizing the ATP binding sites of (yet) untapped protein kinases for drug discovery.

Volkamer A, Eid S, Turk S, Jaeger S, Rippmann F, Fulle S.

J Chem Inf Model. 2015 Mar 23;55(3):538-49. doi: 10.1021/ci500624s. Epub 2015 Jan 20.

PMID:
25557645
15.

Exploiting structural information for drug-target assessment.

Volkamer A, Rarey M.

Future Med Chem. 2014 Mar;6(3):319-31. doi: 10.4155/fmc.14.3. Review.

PMID:
24575967
16.

Protein pocket and ligand shape comparison and its application in virtual screening.

Wirth M, Volkamer A, Zoete V, Rippmann F, Michielin O, Rarey M, Sauer WH.

J Comput Aided Mol Des. 2013 Jun;27(6):511-24. doi: 10.1007/s10822-013-9659-1. Epub 2013 Jun 27.

PMID:
23807262
17.

Fast protein binding site comparison via an index-based screening technology.

von Behren MM, Volkamer A, Henzler AM, Schomburg KT, Urbaczek S, Rarey M.

J Chem Inf Model. 2013 Feb 25;53(2):411-22. doi: 10.1021/ci300469h. Epub 2013 Feb 7.

PMID:
23390978
18.

Searching for substructures in fragment spaces.

Ehrlich HC, Volkamer A, Rarey M.

J Chem Inf Model. 2012 Dec 21;52(12):3181-9. doi: 10.1021/ci300283a. Epub 2012 Dec 12.

PMID:
23205736
19.

Predicting enzymatic function from global binding site descriptors.

Volkamer A, Kuhn D, Rippmann F, Rarey M.

Proteins. 2013 Mar;81(3):479-89. doi: 10.1002/prot.24205. Epub 2012 Dec 24.

PMID:
23150100
20.

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment.

Volkamer A, Kuhn D, Rippmann F, Rarey M.

Bioinformatics. 2012 Aug 1;28(15):2074-5. doi: 10.1093/bioinformatics/bts310. Epub 2012 May 23.

PMID:
22628523

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