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Items: 1 to 50 of 118

1.

Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets.

Wenzel J, Matter H, Schmidt F.

J Chem Inf Model. 2019 Mar 25;59(3):1253-1268. doi: 10.1021/acs.jcim.8b00785. Epub 2019 Jan 24.

PMID:
30615828
2.

The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein-Carbohydrate Recognition.

Ruvinsky AM, Aloni I, Cappel D, Higgs C, Marshall K, Rotkiewicz P, Repasky M, Feher VA, Feyfant E, Hessler G, Matter H.

ChemMedChem. 2018 Dec 20;13(24):2684-2693. doi: 10.1002/cmdc.201800437. Epub 2018 Nov 21.

PMID:
30380198
3.

Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands.

Matter H, Güssregen S.

Bioorg Med Chem Lett. 2018 Aug 1;28(14):2343-2352. doi: 10.1016/j.bmcl.2018.05.061. Epub 2018 Jun 1. Review.

PMID:
29880400
4.

Identification and Characterization of a Single High-Affinity Fatty Acid Binding Site in Human Serum Albumin.

Wenskowsky L, Schreuder H, Derdau V, Matter H, Volkmar J, Nazaré M, Opatz T, Petry S.

Angew Chem Int Ed Engl. 2018 Jan 22;57(4):1044-1048. doi: 10.1002/anie.201710437. Epub 2017 Dec 27.

PMID:
29193545
5.

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.

Güssregen S, Matter H, Hessler G, Lionta E, Heil J, Kast SM.

J Chem Inf Model. 2017 Jul 24;57(7):1652-1666. doi: 10.1021/acs.jcim.6b00765. Epub 2017 Jun 16.

PMID:
28565907
6.

Discovery and Optimization of 1-Phenoxy-2-aminoindanes as Potent, Selective, and Orally Bioavailable Inhibitors of the Na+/H+ Exchanger Type 3 (NHE3).

Rackelmann N, Matter H, Englert H, Follmann M, Maier T, Weston J, Arndt P, Heyse W, Mertsch K, Wirth K, Bialy L.

J Med Chem. 2016 Oct 13;59(19):8812-8829. Epub 2016 Sep 22.

PMID:
27606885
7.

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.

8.

Antibiotics. Targeting DnaN for tuberculosis therapy using novel griselimycins.

Kling A, Lukat P, Almeida DV, Bauer A, Fontaine E, Sordello S, Zaburannyi N, Herrmann J, Wenzel SC, König C, Ammerman NC, Barrio MB, Borchers K, Bordon-Pallier F, Brönstrup M, Courtemanche G, Gerlitz M, Geslin M, Hammann P, Heinz DW, Hoffmann H, Klieber S, Kohlmann M, Kurz M, Lair C, Matter H, Nuermberger E, Tyagi S, Fraisse L, Grosset JH, Lagrange S, Müller R.

Science. 2015 Jun 5;348(6239):1106-12. doi: 10.1126/science.aaa4690.

PMID:
26045430
9.

Discovery, Structure Elucidation, and Biological Characterization of Nannocystin A, a Macrocyclic Myxobacterial Metabolite with Potent Antiproliferative Properties.

Hoffmann H, Kogler H, Heyse W, Matter H, Caspers M, Schummer D, Klemke-Jahn C, Bauer A, Penarier G, Debussche L, Brönstrup M.

Angew Chem Int Ed Engl. 2015 Aug 24;54(35):10145-8. doi: 10.1002/anie.201411377. Epub 2015 Jun 1.

PMID:
26031409
10.

Quantum-mechanics-based molecular interaction fields for 3D-QSAR.

Elkerdawy A, Güssregen S, Matter H, Hennemann M, Clark T.

J Cheminform. 2014 Mar 11;6(Suppl 1):O10. eCollection 2014 Mar. No abstract available.

11.

Influence of thermodisinfection and duration of cryopreservation at different temperatures on pull out strength of cancellous bone.

Fölsch C, Mittelmeier W, von Garrel T, Bilderbeek U, Timmesfeld N, Pruss A, Matter HP.

Cell Tissue Bank. 2015 Mar;16(1):73-81. doi: 10.1007/s10561-014-9442-0. Epub 2014 Apr 2.

PMID:
24692177
12.

Predictive in silico off-target profiling in drug discovery.

Schmidt F, Matter H, Hessler G, Czich A.

Future Med Chem. 2014 Mar;6(3):295-317. doi: 10.4155/fmc.13.202. Review.

PMID:
24575966
13.

Measuring interference of drug-like molecules with the respiratory chain: toward the early identification of mitochondrial uncouplers in lead finding.

Stock U, Matter H, Diekert K, Dörner W, Dröse S, Licher T.

Assay Drug Dev Technol. 2013 Sep;11(7):408-22. doi: 10.1089/adt.2012.463. Epub 2013 Aug 30.

14.

State of Emergency Medicine in Switzerland: a national profile of emergency departments in 2006.

Sanchez B, Hirzel AH, Bingisser R, Ciurea A, Exadaktylos A, Lehmann B, Matter H, Meier K, Osterwalder J, Sieber R, Yersin B, Camargo CA Jr, Hugli O.

Int J Emerg Med. 2013 Jul 10;6(1):23. doi: 10.1186/1865-1380-6-23.

15.

Quantum mechanics-based properties for 3D-QSAR.

El Kerdawy A, Güssregen S, Matter H, Hennemann M, Clark T.

J Chem Inf Model. 2013 Jun 24;53(6):1486-502. doi: 10.1021/ci400181b. Epub 2013 Jun 5.

PMID:
23692495
16.

CROSS: an efficient workflow for reaction-driven rescaffolding and side-chain optimization using robust chemical reactions and available reagents.

Evers A, Hessler G, Wang LH, Werrel S, Monecke P, Matter H.

J Med Chem. 2013 Jun 13;56(11):4656-70. doi: 10.1021/jm400404v. Epub 2013 May 16.

PMID:
23627295
17.

Discovery and pharmacological characterization of SAR707 as novel and selective small molecule inhibitor of stearoyl-CoA desaturase (SCD1).

Voss MD, Zoller G, Matter H, Herling AW, Biemer-Daub G, Pfenninger A, Haag-Diergarten S, Keil S, Kohlmann M, Schmidts HL.

Eur J Pharmacol. 2013 May 5;707(1-3):140-6. doi: 10.1016/j.ejphar.2013.03.019. Epub 2013 Mar 22. Erratum in: Eur J Pharmacol. 2013 Sep 5;715(1-3):39-40.

PMID:
23524088
18.

Benzimidazole-carboxamides as potent and bioavailable stearoyl-CoA desaturase (SCD1) inhibitors from ligand-based virtual screening and chemical optimization.

Matter H, Zoller G, Herling AW, Sanchez-Arias JA, Philippo C, Namane C, Kohlmann M, Pfenninger A, Voss MD.

Bioorg Med Chem Lett. 2013 Mar 15;23(6):1817-22. doi: 10.1016/j.bmcl.2013.01.030. Epub 2013 Jan 22.

PMID:
23395660
19.

3D-QSAR based on quantum-chemical molecular fields: toward an improved description of halogen interactions.

Güssregen S, Matter H, Hessler G, Müller M, Schmidt F, Clark T.

J Chem Inf Model. 2012 Sep 24;52(9):2441-53. Epub 2012 Sep 6.

PMID:
22917472
20.

Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules.

Matter H, Anger LT, Giegerich C, Güssregen S, Hessler G, Baringhaus KH.

Bioorg Med Chem. 2012 Sep 15;20(18):5352-65. doi: 10.1016/j.bmc.2012.04.020. Epub 2012 Apr 19.

PMID:
22560839
21.

Fragment deconstruction of small, potent factor Xa inhibitors: exploring the superadditivity energetics of fragment linking in protein-ligand complexes.

Nazaré M, Matter H, Will DW, Wagner M, Urmann M, Czech J, Schreuder H, Bauer A, Ritter K, Wehner V.

Angew Chem Int Ed Engl. 2012 Jan 23;51(4):905-11. doi: 10.1002/anie.201107091. Epub 2011 Dec 21. No abstract available.

PMID:
22190348
22.

Identification and Application of Antitarget Activity Hotspots to Guide Compound Optimization.

Hessler G, Matter H, Schmidt F, Giegerich C, Wang LH, Güssregen S, Baringhaus KH.

Mol Inform. 2011 Dec;30(11-12):996-1008. doi: 10.1002/minf.201100116. Epub 2011 Dec 1.

PMID:
27468154
23.

Structure-based optimization of potent 4- and 6-azaindole-3-carboxamides as renin inhibitors.

Scheiper B, Matter H, Steinhagen H, Böcskei Z, Fleury V, McCort G.

Bioorg Med Chem Lett. 2011 Sep 15;21(18):5480-6. doi: 10.1016/j.bmcl.2011.06.114. Epub 2011 Jul 6.

PMID:
21840218
24.

Structure-based design and optimization of potent renin inhibitors on 5- or 7-azaindole-scaffolds.

Matter H, Scheiper B, Steinhagen H, Böcskei Z, Fleury V, McCort G.

Bioorg Med Chem Lett. 2011 Sep 15;21(18):5487-92. doi: 10.1016/j.bmcl.2011.06.112. Epub 2011 Jul 2.

PMID:
21840215
25.

Sulfonylthiadiazoles with an unusual binding mode as partial dual peroxisome proliferator-activated receptor (PPAR) γ/δ agonists with high potency and in vivo efficacy.

Keil S, Matter H, Schönafinger K, Glien M, Mathieu M, Marquette JP, Michot N, Haag-Diergarten S, Urmann M, Wendler W.

ChemMedChem. 2011 Apr 4;6(4):633-53. doi: 10.1002/cmdc.201100047. Epub 2011 Mar 11.

PMID:
21400663
26.

Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.

Scheiper B, Matter H, Steinhagen H, Stilz U, Böcskei Z, Fleury V, McCort G.

Bioorg Med Chem Lett. 2010 Nov 1;20(21):6268-72. doi: 10.1016/j.bmcl.2010.08.092. Epub 2010 Aug 21.

PMID:
20850300
27.

Evidence for C-Cl/C-Br...pi interactions as an important contribution to protein-ligand binding affinity.

Matter H, Nazaré M, Güssregen S, Will DW, Schreuder H, Bauer A, Urmann M, Ritter K, Wagner M, Wehner V.

Angew Chem Int Ed Engl. 2009;48(16):2911-6. doi: 10.1002/anie.200806219.

PMID:
19294721
28.

Preparations for the European football championship (EURO 2008) in Switzerland.

Dreyfus A, Marfurt J, Birrer A, Matter HC, Raeber PA.

Euro Surveill. 2008 May 29;13(22). pii: 18892. Review. No abstract available.

29.

2008 European Football Championship--ECDC epidemic intelligence support.

Kreidl P, Buxbaum P, Santos-O'Connor F, Payne L, Strauss R, Hrabcik H, Matter HC, Dreyfus A, Arias P.

Euro Surveill. 2008 Aug 7;13(32). pii: 18946. No abstract available.

30.

SFCscore: scoring functions for affinity prediction of protein-ligand complexes.

Sotriffer CA, Sanschagrin P, Matter H, Klebe G.

Proteins. 2008 Nov 1;73(2):395-419. doi: 10.1002/prot.22058.

PMID:
18442132
31.

Cross-sectional survey on hantavirus seroprevalence in Canton St. Gallen, Switzerland.

Schultze D, Fierz W, Matter HC, Bankoul S, Niedrig M, Schmiedl A.

Swiss Med Wkly. 2007 Jan 13;137(1-2):21-6.

PMID:
17299664
33.

Multiple-ligand-based virtual screening: methods and applications of the MTree approach.

Hessler G, Zimmermann M, Matter H, Evers A, Naumann T, Lengauer T, Rarey M.

J Med Chem. 2005 Oct 20;48(21):6575-84.

PMID:
16220974
34.
35.

Structural analysis of isoform-specific inhibitors targeting the tetrahydrobiopterin binding site of human nitric oxide synthases.

Matter H, Kumar HS, Fedorov R, Frey A, Kotsonis P, Hartmann E, Fröhlich LG, Reif A, Pfleiderer W, Scheurer P, Ghosh DK, Schlichting I, Schmidt HH.

J Med Chem. 2005 Jul 28;48(15):4783-92.

PMID:
16033258
36.

Probing the subpockets of factor Xa reveals two binding modes for inhibitors based on a 2-carboxyindole scaffold: a study combining structure-activity relationship and X-ray crystallography.

Nazaré M, Will DW, Matter H, Schreuder H, Ritter K, Urmann M, Essrich M, Bauer A, Wagner M, Czech J, Lorenz M, Laux V, Wehner V.

J Med Chem. 2005 Jul 14;48(14):4511-25.

PMID:
15999990
37.
38.

QSAR-by-NMR: quantitative insights into structural determinants for binding affinity by analysis of 1H/15N chemical shift differences in MMP-3 ligands.

Matter H, Schudok M, Elshorst B, Jacobs DM, Saxena K, Kogler H.

Bioorg Med Chem Lett. 2005 Apr 1;15(7):1779-83.

PMID:
15780605
39.

Custom chemical microarray production and affinity fingerprinting for the S1 pocket of factor VIIa.

Dickopf S, Frank M, Junker HD, Maier S, Metz G, Ottleben H, Rau H, Schellhaas N, Schmidt K, Sekul R, Vanier C, Vetter D, Czech J, Lorenz M, Matter H, Schudok M, Schreuder H, Will DW, Nestler HP.

Anal Biochem. 2004 Dec 1;335(1):50-7.

PMID:
15519570
40.

Recent advances in the design of matrix metalloprotease inhibitors.

Matter H, Schudok M.

Curr Opin Drug Discov Devel. 2004 Jul;7(4):513-35. Review.

PMID:
15338961
41.

Integrating virtual screening in lead discovery.

Oprea TI, Matter H.

Curr Opin Chem Biol. 2004 Aug;8(4):349-58. Review.

PMID:
15288243
42.

Novel factor Xa inhibitors based on a 2-carboxyindole scaffold: SAR of P4 substituents in combination with a neutral P1 ligand.

Nazaré M, Essrich M, Will DW, Matter H, Ritter K, Urmann M, Bauer A, Schreuder H, Czech J, Lorenz M, Laux V, Wehner V.

Bioorg Med Chem Lett. 2004 Aug 16;14(16):4197-201.

PMID:
15261269
43.

Factor Xa inhibitors based on a 2-carboxyindole scaffold: SAR of neutral P1 substituents.

Nazaré M, Essrich M, Will DW, Matter H, Ritter K, Urmann M, Bauer A, Schreuder H, Dudda A, Czech J, Lorenz M, Laux V, Wehner V.

Bioorg Med Chem Lett. 2004 Aug 16;14(16):4191-5.

PMID:
15261268
44.
45.

Structure-based design of amidinophenylurea-derivatives for factor VIIa inhibition.

Klingler O, Matter H, Schudok M, Donghi M, Czech J, Lorenz M, Nestler HP, Szillat H, Schreuder H.

Bioorg Med Chem Lett. 2004 Jul 16;14(14):3715-20.

PMID:
15203149
46.

Novel factor Xa inhibitors based on a benzoic acid scaffold and incorporating a neutral P1 ligand.

Nazaré M, Matter H, Klingler O, Al-Obeidi F, Schreuder H, Zoller G, Czech J, Lorenz M, Dudda A, Peyman A, Nestler HP, Urmann M, Bauer A, Laux V, Wehner V, Will DW.

Bioorg Med Chem Lett. 2004 Jun 7;14(11):2801-5.

PMID:
15125936
47.

Phylogenetic analysis of clinical mumps virus isolates from vaccinated and non-vaccinated patients with mumps during an outbreak, Switzerland 1998-2000.

Utz S, Richard JL, Capaul S, Matter HC, Hrisoho MG, Mühlemann K.

J Med Virol. 2004 May;73(1):91-6.

PMID:
15042654
48.

BISS: concept and biomechanical investigations of a new screw system for electromagnetically induced internal osteostimulation.

Mittelmeier W, Lehner S, Kraus W, Matter HP, Gerdesmeyer L, Steinhauser E.

Arch Orthop Trauma Surg. 2004 Mar;124(2):86-91. Epub 2003 Oct 31.

PMID:
14593486
49.

Viral aetiology of acute respiratory illnesses in patients with a suspicion of severe acute respiratory syndrome (SARS) in Switzerland.

Kaiser L, Deffernez C, Thomas Y, Koch D, Spicher VM, Uckay I, Schultze D, Siegl G, Perrin L, Matter HC, Wunderli W.

Swiss Med Wkly. 2003 Jul 12;133(27-28):400-1. No abstract available.

PMID:
12947530
50.

Comparison of the effectiveness of two mumps vaccines during an outbreak in Switzerland in 1999 and 2000: a case-cohort study.

Richard JL, Zwahlen M, Feuz M, Matter HC; Swiss Sentinel Surveillance Network.

Eur J Epidemiol. 2003;18(6):569-77.

PMID:
12908724

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