TU BRAUNSCHWEIG

     Publikationen  

Original Journal Papers, Editorials


   

  Original Journal Papers

seit 2015, 2010 - 2014, 2005 - 2009, 2000 - 2004, 1995 - 1999


seit 2015

  • Klingspohn W., Mathea M., ter Laak A., Heinrich N. Baumann K., Efficiency of different measures for defining the applicability domain of classification models.
    J. Cheminf. 9 (2017) #44.
    DOI: 10.1186/s13321-017-0230-2

  • Mathea M., Klingspohn W., Baumann K., Chemoinformatic classification methods and their applicability domain,
    Mol. Inf. 35 (2016) 160-180.
    DOI: 10.1002/minf.201501019

  • Wätzig H., Oltmann-Norden I., Steinicke F., Alhazmi H.A., Nachbar M., El-Hady D.A., Albishri H.M., Baumann K., Exner T., Böckler F.M., El Deeb S., Data quality in drug discovery: The role of analytical performance in ligand binding assays,
    J. Comp.-Aided Mol. Design 29 (2015) 847-865.
    DOI: 10.1007/s10822-015-9851-6

  • Falke H., Chaikuad A., Becker A., Loaëc N., Lozach O., Abu Jhaisha S., Becker W., Jones P.G., Preu L., Baumann K., Knapp S., Meijer L., Kunick C.,10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acids are selective inhibitors of DYRK1A,
    J. Med. Chem. 58 (2015) 3131-3143.
    DOI: 10.1021/jm501994d

  • Schumacher K., Matz M., Brüning D., Baumann K., Rustenbeck I., Granule mobility, fusion frequency and insulin secretion are differentially affected by insulinotropic stimuli,
    Traffic 16 (2015) 493-509.
    DOI: 10.1111/tra.12261

2010 - 2014

  • Baumann D., Baumann K., Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation.
    J. Cheminf. 6, (2014) #47.
    DOI:10.1186/s13321-014-0047-1

  • S. Wollenhaupt, K. Baumann, InSARa: Intuitive and interactive SAR interpretation by reduced graphs and hierarchical MCS-based network navigation,
    J. Chem. Inf. Model. 54 (2014) 1578-1595.
    DOI: 10.1021/ci4007547

  • M. Matz, K. Schumacher, K. Hatlapatka, D. Lorenz, K. Baumann, I. Rustenbeck, Observer-independent quantification of insulin granule exocytosis and pre-exocytotic mobility by TIRF microscopy,
    Microsc. Microanal. 20 (2014) 206-218.
    DOI: 10.1017/S1431927613013767

  • D. Saaber, S. Wollenhaupt, K. Baumann, S. Reichl, Recent progress in tight junction modulation for improving bioavailability,
    Exp. Opin. Drug Discov. 9 (2014) 367-381.
    DOI: 10.1517/17460441.2014.892070

  • L. Oehninger, M. Stefanopoulou, H. Alborzinia, J. Schur, S. Ludewig, K. Namikawa, A. Muñoz-Castro, R.W. Köster, K. Baumann, S. Wölfl, W.S. Sheldrick, I. Ott, Evaluation of arene ruthenium(ii) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules,
    Dalton Trans. 42 (2013) 1657-1666.
    DOI: 10.1039/c2dt32319b

  • R. Determann, J. Dreher, K. Baumann, L. Preu, P.G. Jones, F. Totzke, C. Schächtele, M.H.G. Kubbutat, C. Kunick, 2-Anilino-4-(benzimidazol-2-yl)pyrimidines - A multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines,
    Eur. J. Med. Chem. 53 (2012) 254-263.
    DOI: 10.1016/j.ejmech.2012.04.007

  • L. Oehninger, H. Alborzinia, S. Ludewig, K. Baumann, S. Woelfl, I. Ott, From Catalysts to Bioactive Organometallics: Do Grubbs catalysts trigger biological effects?,
    ChemMedChem 6 (2011) 2142-2145.
    DOI: 10.1002/cmdc.201100308

  • K. Hatlapatka, M. Matz, K. Schumacher, K. Baumann, I. Rustenbeck, Bidirectional insulin granule turnover in the submembrane space during K+ depolarization-induced secretion,
    Traffic 12 (2011), 1166-1178.
    DOI: 10.1111/j.1600-0854.2011.01231.x

  • S. Alban, S. Luehn, S. Schiemann, T. Beyer, J. Norwig, C. Schilling, O. Raedler, B. Wolf, M. Matz, K. Baumann, U. Holzgrabe, Comparison of established and novel purity tests for the quality control of heparin by means of a set of 177 heparin samples,
    Anal. Bioanal. Chem. 399 (2011), 605-620.
    DOI: 10.1007/s00216-010-4169-7

  • G. Bringmann, S.K. Bischof, S. Mueller, T. Gulder, C. Winter, A. Stich, H. Moll, M. Kaiser, R. Brun, J. Dreher, K. Baumann, QSAR guided synthesis of simplified antiplasmodial analogs of naphthylisoquinoline alkaloids,
    Eur. J. Med. Chem. 45 (2010) 5370-5383.
    DOI: 10.1016/j.ejmech.2010.08.062

  • T. Beyer, M. Matz, D. Brinz, O. Raedler, B. Wolf, J. Norwig, K. Baumann, S. Alban, U. Holzgrabe, Composition of OSCS-contaminated heparin occurring in 2008 in batches on the German market,
    Eur. J. Pharm. Sci. 40 (2010), 297-304.
    DOI: 10.1016/j.ejps.2010.04.002

  • A.-M. Egert-Schmidt, J. Dreher, U. Dunkel, S. Kohfeld, L. Preu, H. Weber, J. E. Ehlert, B. Mutschler, F. Totzke, C. Schächtele, M. H. G. Kubbutat, K. Baumann, C. Kunick, Identification of 2-Anilino-9-methoxy-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-ones as dual PLK1/VEGF-R2 kinase inhibitor chemotypes by structure-based lead generation.
    J. Med. Chem., 53 (2010) 2433-2442.
    DOI: 10.1021/jm901388c


2005 - 2009

  • U. Schmid, P. Rösch, M. Krause, M. Harz, J. Popp, K. Baumann, Gaussian mixture discriminant analysis for the single-cell differentiation of bacteria using micro-Raman spectroscopy.
    Chemom. Intell. Lab. Syst. 96 (2009) 159-171.
    DOI: 10.1016/j.chemolab.2009.01.008

  • S. G. Rohrer, K. Baumann, Maximum Unbiased Validation (MUV) datasets for virtual screening based on PubChem bioactivity data.
    J. Chem. Inf. Model. 49 (2009) 169-184.
    DOI: 10.1021/ci8002649

  • S. Niedermeier, K. Singethan, S. G. Rohrer, M. Matz, M. Kossner, S. Diederich, A. Maisner, J. Schmitz, G. Hiltensperger, K. Baumann, U. Holzgrabe, J. Schneider-Schaulies, A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion.
    J. Med. Chem. 52 (2009) 4257-4265.
    DOI: 10.1021/jm900411s

  • S. G. Rohrer, K. Baumann, Impact of benchmark data set topology on the validation of virtual screening methods: Exploration and quantification by spatial statistics.
    J. Chem. Inf. Model. 48 (2008) 704-718.
    DOI: 10.1021/ci700099u

  • B. Degel, P. Staib, S. Rohrer, J. Scheiber, E. Martina, C. Büchold, K. Baumann, J. Morschhäuser, T. Schirmeister, Cis-configured aziridines are new pseudo-irreversible dual-mode inhibitors of Candida albicans secreted aspartic protease 2.
    ChemMedChem 3 (2008) 302-315.
    DOI: 10.1002/cmdc.200700101

  • B. Waibel, J. Scheiber, C. Meier, M. Hammitzsch, K. Baumann, G. Scriba, U. Holzgrabe, Comparison of cyclodextrin-dipeptide inclusion complexes in the absence and presence of urea by means of capillary electrophoresis, nuclear magnetic resonance and molecular modeling.
    Eur. J. Org. Chem. 18 (2007) 2921-2930.
    DOI: 10.1002/ejoc.200700052

  • U. Neugebauer, U. Schmid, K. Baumann, H. Simon, M. Schmitt, J. Popp, DNA tertiary structure and changes in DNA supercoiling upon interaction with ethidium bromide and gyrase monitored by UV resonance Raman spectroscopy.
    J. Raman Spectrosc. 38 (2007) 1246-1258.
    DOI: 10.1002/jrs.1760

  • U. Neugebauer, U. Schmid, K. Baumann, W. Ziebuhr, S. Kozitskaya, U. Holzgrabe, M. Schmitt, J. Popp, The influence of fluoroquinolone drugs on the bacterial growth of S. epidermidis utilizing the unique potential of vibrational spectroscopy.
    J. Phys. Chem. A, 111 (2007) 2898-2906.
    DOI: 10.1021/jp0678397

  • U. Neugebauer, U. Schmid, K. Baumann, W. Ziebuhr, S. Kozitskaya, V. Deckert, M. Schmitt, J. Popp. Towards a detailed understanding of bacterial metabolism –spectroscopic characterization of Staphylococcus epidermidis.
    ChemPhysChem. 8 (2007) 124-137.
    DOI: 10.1002/cphc.200600507

  • R. Vicik, M. Busemann, C. Gelhaus, N. Stiefl, J. Scheiber, W. Schmitz, F. Schulz, M. Mladenovic, B. Engels, M. Leippe, K. Baumann, T. Schirmeister; Aziridide based inhibitors of cathepsin L – Synthesis, inhibition activitiy, and docking studies.
    ChemMedChem 1 (2006) 1126-1141.
    DOI: 10.1002/cmdc.200600106

  • U. Neugebauer, U. Schmid, K. Baumann, U. Holzgrabe, W. Ziebuhr, S. Kozitskaya, W. Kiefer, M. Schmitt, J. Popp. Characterization of bacterial growth and the influence of antibiotics by means of UV resonance Raman spectroscopy.
    Biopolymers 82 (2006) 306-311.
    DOI: 10.1002/bip.20447

  • K. Gaus, P. Rösch, R. Petry, K.-D. Peschke, O. Ronneberger, H. Burkhardt, K. Baumann, J. Popp. Classification of lactic acid bacteria with UV-resonance Raman spectroscopy.
    Biopolymers 82 (2006) 286-290.
    DOI: 10.1002/bip.20448

  • N. Stiefl, I. Watson, K. Baumann, A. Zaliani. ErG: 2D-pharmacophore descriptions for scaffold-hopping.
    J. Chem. Inf. Model. 46 (2006) 208-220.
    DOI: 10.1021/ci050457y

  • C. Schmuck, M. Heil, J. Scheiber, K. Baumann. Charge interactions do the job: A combined statistical and combinatorial approach to finding artificial receptors for binding tetrapeptides in water.
    Angew. Chem. Int. Ed. 44 (2005) 7208-7212.
    DOI: 10.1002/anie.200501812

  • U. Kaeppler, N. Stiefl, M. Schiller, B. Degel, R. Vicik, A. Breuning, W. Schmitz, K. Baumann, J. Ziebuhr, T. Schirmeister. A new lead for non-peptidic active-site-directed inhibitors of the SARS coronavirus main protease discovered by a combination of screening and docking methods.
    J. Med. Chem. 48 (2005) 6832-6842.
    DOI: 10.1021/jm0501782

  • E. Martina, N. Stiefl, B. Degel, F. Schulz, A. Breuning, M. Schiller, R. Vicik, K. Baumann, J. Ziebuhr, T. Schirmeister. Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor.
    Bioorg. Med. Chem. 15 (2005) 5365-5369.
    DOI: 10.1016/j.bmcl.2005.09.012

  • K. Baumann. Chance correlation in variable subset regression: Influence of the objective function, the selection mechanism, and ensemble averaging.
    QSAR Comb. Sci. 24 (2005) 1033-1046.
    DOI: 10.1002/qsar.200530134

  • N. Stiefl, K. Baumann. Structure-based validation of the 3D-QSAR technique MaP.
    J. Chem. Inf. Model. 45 (2005) 739-749.
    DOI: 10.1021/ci049683i

  • C. Kahle, R. Deubner, C. Schollmayer, J. Scheiber, K. Baumann, U. Holzgrabe. NMR spectroscopic and molecular modelling studies on cyclodextrin-dipeptide inclusion complexes.
    Eur. J. Org. 2005 (2005) 1578-1589.
    DOI: 10.1002/ejoc.200400673


2000 - 2004

  • K. Baumann, N. Stiefl. Validation tools for variable subset selection.
    J. Comput.-Aided Mol. Design 18 (2004) 549-562.
    DOI: 10.1007/s10822-004-4071-5

  • D. P. Zlotos, D. Gündisch, S. Ferraro, C.M. Tilotta, N. Stiefl, K. Baumann. Bisquaternary Caracurine V and iso-Caracurine V analogues as well as bisquaternary dimers of Strychnine as ligands of the muscle type of nicotinic acetylcholine receptors: SAR and QSAR studies.
    Bioorg. Med. Chem. 12 (2004) 6277-6285.
    DOI: 10.1016/j.bmc.2004.08.053

  • D. P. Zlotos, S. Buller, N. Stiefl, K. Baumann, K. Mohr. Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of Caracurine V and related ring systems.
    J. Med. Chem. 47 (2004) 3561-3571.
    DOI: 10.1021/jm0311341

  • V. Alptüzün, P. Kapková, K. Baumann, E. Erciyas, U. Holzgrabe. Synthesis and biological activity of pyridinium-type acetylcholinesterase inhibitors.
    J. Pharm. Pharmacol. 55 (2003) 1397-1404.
    DOI: 10.1211/0022357021855

  • N. Stiefl, G. Bringmann, C. Rummey, K. Baumann. Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids.
    J. Comput.-Aided Mol. Design 17 (2003) 347-365.
    DOI: 10.1023/A:1026125706388

  • P. Kapková, N. Stiefl, U. Sürig, B. Engels, K. Baumann, U. Holzgrabe. Synthesis, biological activity and docking studies of new acetylcholinesterase inhibitors of the bispyridinium type.
    Arch. Pharm. Pharm. Med. Chem. 336 (2003) 523-540.
    DOI: 10.1002/ardp.200300795

  • N. Stiefl, K. Baumann. Mapping Property distributions of molecular surfaces (MaP): Algorithm and evaluation of a novel 3D Quantitative Structure-Activity Relationship technique.
    J. Med. Chem. 46 (2003) 1390-1407.
    DOI: 10.1021/jm021077w

  • F. Wienen, S. Laug, K. Baumann, A. Schwab, S. Just, U. Holzgrabe. Determination of clotrimazole in mice plasma by capillary electrophoresis.
    J. Pharm. Biomed. Anal. 30 (2002) 1897-1887.
    DOI: 10.1016/S0731-7085(02)00531-9

  • K. Baumann, M. von Korff, H. Albert. A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II: Practical applications.
    J. Chemom. 16 (2002) 351-360.
    DOI: 10.1002/cem.729

  • K. Baumann, H. Albert, M. von Korff. A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I: Theory and simulations.
    J. Chemom. 16 (2002) 339-350.
    DOI: 10.1002/cem.730

  • K. Baumann. An alignment-independent versatile structure descriptor for QSAR and QSPR based on the distribution of molecular features.
    J. Chem. Inf. Comput. Sci. 42 (2002) 26-35.
    DOI: 10.1021/ci990070t

  • U. Kuhl, M. von Korff, K. Baumann, C. Burschka, U. Holzgrabe. Stereochemical behaviour of k-agonistic 2,4-dipyridine 3,7-diazabicyclo[3.3.1] nonanones – Influence of the substituent in position N3.
    J. Chem. Soc., Perkin Trans. 2, Issue 10 (2001) 2037-2042.
    DOI: 10.1039/B008648G

  • H.M. Botero Cid, C. Tränkle, K. Baumann, R. Pick, E. Mies-Klomfaß, E. Kostenis, K. Mohr, U. Holzgrabe. Structure-Activity Relationships in a series of bisquaternary bisphthalimidine derivatives modulating the muscarinic M2-receptor allosterically.
    J. Med. Chem. 43 (2000) 2155-2164.
    DOI: 10.1021/jm991136e


1995 - 1999

  • K. Baumann. Uniform-length molecular descriptors for Quantitative Structure-Property Relationships (QSPR), Quantitative Structure-Activity Relationships (QSAR), classification studies, and similarity searching.
    TrAC, 18 (1999) 36-46.
    DOI: 10.1016/S0165-9936(98)00075-2

  • K. Baumann. Regression and calibration for analytical separation techniques. Part 2: Validation, weighted and robust regression.
    Process Control Qual. 10 (1997) 75-112.

  • K. Baumann, H. Wätzig. Regression and calibration for analytical separation techniques. Part 1: Design considerations.
    Process Control Qual. 10 (1997) 58-74.

  • K. Baumann, J.T. Clerc. Computer-assisted IR spectra prediction – Linked similarity searches for structures and spectra.
    Anal. Chim. Acta 348 (1997) 327-343.
    DOI: 10.1016/S0003-2670(97)00238-9

  • C. Affolter, K. Baumann, J. T. Clerc, H. Schriber, E. Pretsch. Automatic interpretation of infrared spectra.
    Mikrochim. Acta (Suppl.) 14 (1997) 143-147.
    DOI: 10.1007/978-3-7091-6840-0_17

  • K. Baumann, C. Affolter, E. Pretsch, J.T. Clerc. Numerical structure representation and IR spectra prediction.
    Mikrochim. Acta (Suppl.) 14 (1997) 275-276.
    DOI: 10.1007/978-3-7091-6840-0_56

  • K. Baumann, H. Wätzig. Appropriate calibration functions for capillary electrophoresis – Heteroscedasticity and its consequences.
    J. Chromatogr. A 700 (1995) 9-20.
    DOI: 10.1016/0021-9673(95)00128-A

      

  Editorials

nach oben

  • Baumann K., Schneider G.,
    Big Data and Deep Learning: A New Age of Molecular Informatics?,
    Mol. Inf. 36 (2017) 2.
    DOI: 10.1002/minf.201780132

  • Baumann K., Ecker G.F., Mestres J., Schneider G.,
    Molecular Informatics: From Models to Systems and beyond,
    Mol. Inf. 35 (2016) 2.
    DOI: 10.1002/minf.201680133

  • Baumann K., Ecker G.F., Mestres J., Schneider G.,
    Systems approaches and big data in molecular informatics,
    Mol. Inf. 34 (2015) 2.
    DOI: 10.1002/minf.201580131

  • K. Baumann, G.F. Ecker, J. Mestres, G. Schneider,
    Molecular informatics going fully online,
    Mol. Inf. 33 (2014) 2.
    DOI: 10.1002/minf.201480131

  • K. Baumann, G.F. Ecker, J. Mestres, G. Schneider,
    Sustained success of molecular informatics,
    Mol. Inf. 32 (2013) 3.
    DOI: 10.1002/minf.201380132

  • K. Baumann, G.F. Ecker, J. Mestres, G. Schneider,
    Molecular informatics gaining impact,
    Mol. Inf. 31 (2012) 615.
    DOI: 10.1002/minf.201280931

  • K. Baumann, G.F. Ecker, J. Mestres, G. Schneider,
    Molecular informatics - A leading discipline in a complex emerging field,
    Mol. Inf. 31 (2012) 3.
    DOI: 10.1002/minf.201290001

  • K. Baumann, G.F. Ecker, J. Mestres, G. Schneider,
    Molecular informatics - The first year,
    Mol. Inf. 30 (2011) 3.
    DOI: 10.1002/minf.201190001

  • K. Baumann, G.F. Ecker, J. Mestres, G. Schneider,
    Molecular informatics - From models to molecules and systems,
    Mol. Inf. 29 (2010) 9.
    DOI: 10.1002/minf.201000271

  • K. Baumann, G. Schneider,
    From QSAR & Combinatorial Science to Molecular Informatics - Transition into the future and call for papers,
    QSAR Comb. Sci. 28 (2009), 623-624.
    DOI: 10.1002/qsar.200990023

      


  aktualisiert am 08.09.2017
TU_Icon_E_Mail_1_17x17_RGB Zum Seitenanfang