E. T. Bayat, B. Hemmateenejad, M. Akhond, M. M. Bordbar, K. Baumann, On the dependency between principal components: Application to determine the rank of a matrix in an evolutionary process, J. Chemom. 2019, 33, e3102. DOI: 10.1002/cem.3102
L. Kalinowsky, J. Weber, S. Balasupramaniam, K. Baumann, E. Proschak, A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions, ACS Omega 2018, 3, 5704–5714. DOI: 10.1021/acsomega.7b01194
H. Wätzig, I. Oltmann-Norden, F. Steinicke, H. A. Alhazmi, M. Nachbar, D. A. El-Hady, H. M. Albishri, K. Baumann, T. Exner, F. M. Böckler, S. El Deeb, Data quality in drug discovery: the role of analytical performance in ligand binding assays, J. Comp.-Aided Mol. Design 2015, 29, 847–865. DOI: 10.1007/s10822-015-9851-6
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. 2014, 20, 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. 2014, 9, 367–381. DOI: 10.1517/17460441.2014.892070
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. 2012, 53, 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 2011, 6, 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 2011, 12, 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. 2011, 399, 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. 2010, 45, 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. 2010, 40, 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. 2010, 53, 2433–2442. DOI: 10.1021/jm901388c
S. Ludewig, M. Kossner, M. Schiller, K. Baumann, T. Schirmeister, Enzyme Kinetics and Hit Validation in Fluorimetric Protease Assays, Curr. Top. Med. Chem. 2010, 10, 368–382. DOI: 10.2174/156802610790725498
S. G. Rohrer, K. Baumann, Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data, J. Chem. Inf. Model. 2009, 49, 169–184. DOI: 10.1021/ci8002649
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. 2008, 48, 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 2008, 3, 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. 2007, 18, 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. 2007, 38, 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 2007, 111, 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. 2007, 8, 124–137. DOI: 10.1002/cphc.200600507
R. Vicik, M. Busemann, K. Baumann, T. Schirmeister, Inhibitors of Cysteine Proteases, Curr. Top. Med. Chem. 2006, 6, 331–353. DOI: 10.2174/156802606776287081
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 Activity, and Docking Studies, ChemMedChem 2006, 1, 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 2006, 82, 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 2006, 82, 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. 2006, 46, 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. 2005, 44, 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 Nonpeptidic Active-Site-Directed Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus Main Protease Discovered by a Combination of Screening and Docking Methods, J. Med. Chem. 2005, 48, 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. 2005, 15, 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. 2005, 24, 1033–1046. DOI: 10.1002/qsar.200530134
N. Stiefl, K. Baumann, Structure-Based Validation of the 3D-QSAR Technique MaP, J. Chem. Inf. Model. 2005, 45, 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
D. P. Zlotos, D. Gündisch, S. Ferraro, C.M. Tilotta, N. Stiefl, K. Baumann, Bisquaternary caracurine V and iso-caracurine V salts as ligands for the muscle type of nicotinic acetylcholine receptors: SAR and QSAR studies, Bioorg. Med. Chem. 2004, 12, 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. 2004, 47, 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. 2003, 55, 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 2003, 17, 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. 2003, 336, 523–540. DOI: 10.1002/ardp.200300795
K. Baumann, Cross-validation as the objective function for variable selection techniques, TrAC. 2003, 22, 395–406. DOI: 10.1016/S0165-9936(03)00607-1
N. Stiefl, K. Baumann, Mapping Property Distributions of Molecular Surfaces: Algorithm and Evaluation of a Novel 3D Quantitative Structure−Activity Relationship Technique, J. Med. Chem. 2003, 46, 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. 2002, 30, 1897–1887. DOI: 10.1016/S0731-7085(02)00531-9
K. Baumann, Distance Profiles (DiP): A translationally and rotationally invariant 3D structure descriptor capturing steric properties of molecules, Quant. Struct.-Act. Relat. 2002, 21, 507–519.
DOI: 10.1002/1521-3838(200211)21:5<507::AID-QSAR507>3.0.CO;2-L
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. 2002, 16, 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. 2002, 16, 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. 2002, 42, 26–35. DOI: 10.1021/ci990070t
U. Kuhl, M. von Korff, K. Baumann, C. Burschka, U. Holzgrabe, Stereochemical behaviour of κ-agonistic 2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonanones—influence of the substituent in position N3, J. Chem. Soc., Perkin Trans. 2001, 2, 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. 2000, 43, 2155–2164. DOI: 10.1021/jm991136e
K. Baumann, Uniform-length molecular descriptors for Quantitative Structure-Property Relationships (QSPR), Quantitative Structure-Activity Relationships (QSAR), classification studies, and similarity searching. TrAC 1999, 18, 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. 1997, 10, 75–112.
K. Baumann, H. Wätzig, Regression and calibration for analytical separation techniques. Part 1: Design considerations, Process Control Qual. 1997, 10, 58–74.
K. Baumann, J. T. Clerc, Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra, Anal. Chim. Acta 1997, 348, 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.) 1997, 14, 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.) 1997, 14, 275–276. DOI: 10.1007/978-3-7091-6840-0_56
K. Baumann, H. Wätzig, Appropriate calibration functions for capillary electrophoresis II. Heteroscedasticity and its consequences, J. Chromatogr. A 1995, 700, 9–20. DOI: 10.1016/0021-9673(95)00128-A
K. Baumann, G. Schneider, Big Data and Deep Learning: A New Age of Molecular Informatics?, Mol. Inform. 2017, 36, 2. DOI: 10.1002/minf.201780132
K. Baumann, G. F. Ecker, J. Mestres, G. Schneider, Molecular Informatis: From Models to Systems and beyond, Mol. Inform. 2016, 35, 2. DOI: 10.1002/minf.201680133
K. Baumann, G. F. Ecker, J. Mestres, G. Schneider, Systems approaches and big data in molecular informatics, Mol. Inform. 2015, 34, 2. DOI: 10.1002/minf.201580131
K. Baumann, G. F. Ecker, J. Mestres, G. Schneider, Sustained success of molecular informatics, Mol. Inform. 2013, 32, 3. DOI: 10.1002/minf.201380132
K. Baumann, G. F. Ecker, J. Mestres, G. Schneider, Molecular informatics gaining impact, Mol. Inform. 2012, 31, 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. Inform. 2012, 31, 3. DOI: 10.1002/minf.201290001
K. Baumann, G. F. Ecker, J. Mestres, G. Schneider, Molecular informatics - The first year, Mol. Inform. 2011, 30, 3. DOI: 10.1002/minf.201190001
K. Baumann, G. F. Ecker, J. Mestres, G. Schneider, Molecular informatics - From models to molecules and systems, Mol. Inform. 2010, 29, 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. 2009, 28, 623–624. DOI: 10.1002/qsar.200990023