TU BRAUNSCHWEIG

     Publikationen  

Original Journal Papers, Editorials


   

  Original Journal Papers

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


seit 2015

  • Katrin Göke, Thomas Lorenz, Alexandros Repanas, Frederic Schneider, Denise Steiner, Knut Baumann, Heike Bunjes, Andreas Dietzel, Jan H. Finke, Birgit Glasmacher, Arno Kwade, Novel strategies for the formulation and processing of poorly water-soluble drugs
    European Journal of Pharmaceutics and Biopharmaceutics 126 (2018) 40-56
    DOI: 10.1016/j.ejpb.2017.05.008
  • Bahram Hemmateenejad and Knut Baumann, Screening for linearly and nonlinearly related variables in predictive cheminformatic models
    J. Chemom. (2018) in press 
    DOI: 10.1002/cem.3009
  • Dreher J., Scheiber J., Stiefl N., Baumann K., xMaP – An interpretable alignment-free 4D-QSAR technique based on molecular surface properties and conformer ensembles.
    J. Chem. Inf. Model. (2018) 58 (1), 165–181
    DOI: 10.1021/acs.jcim.7b00419
  • 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 03.05.2018
TU_Icon_E_Mail_1_17x17_RGB Zum Seitenanfang