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List of works by Knut Baumann

10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acids are selective inhibitors of DYRK1A.

scientific article published on 23 March 2015

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

2-Anilino-4-(benzimidazol-2-yl)pyrimidines--a multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines

scientific article published on 14 April 2012

A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions

scientific article published on 28 May 2018

A gold(i) biscarbene complex with improved activity as a TrxR inhibitor and cytotoxic drug: comparative studies with different gold metallodrugs

scientific article published on 01 March 2019

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

scientific article

A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion

scientific article

A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations

A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications

Accord for Excel

An alignment-independent versatile structure descriptor for QSAR and QSPR based on the distribution of molecular features

scientific article published in January 2002

Appropriate calibration functions for capillary electrophoresis II. Heteroscedasticity and its consequences

Aziridide-Based Inhibitors of Cathepsin L: Synthesis, Inhibition Activity, and Docking Studies

scientific article published on 01 October 2006

Bidirectional insulin granule turnover in the submembrane space during K(+) depolarization-induced secretion

scientific article published on 13 July 2011

Big Data and Deep Learning: A New Age of Molecular Informatics?

scientific article published in January 2017

Bisquaternary caracurine V and iso-caracurine V salts as ligands for the muscle type of nicotinic acetylcholine receptors: SAR and QSAR studies.

scientific article published on December 2004

CavKAHYBRID – between hard spheres and Gaussians.

scientific article

Cavka – a new automatic pharmacophore elucidation method in progress.

scientific article published on 19 April 2011

Chance Correlation in Variable Subset Regression: Influence of the Objective Function, the Selection Mechanism, and Ensemble Averaging

Characterization of bacterial growth and the influence of antibiotics by means of UV resonance Raman spectroscopy.

scientific article published in July 2006

Charge interactions do the job: a combined statistical and combinatorial approach to finding artificial receptors for binding tetrapeptides in water

scientific article

Chemoinformatic Classification Methods and their Applicability Domain

scientific article

Cis-Configured aziridines are new pseudo-irreversible dual-mode inhibitors of Candida albicans secreted aspartic protease 2.

scientific article published in February 2008

Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields

Classification of lactic acid bacteria with UV-resonance Raman spectroscopy

scientific article published on 01 July 2006

Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis

Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields.

scientific article published on 19 April 2011

Comparison of Cyclodextrin-Dipeptide Inclusion Complexes in the Absence and Presence of Urea by Means of Capillary Electrophoresis, Nuclear Magnetic Resonance and Molecular Modeling

Comparison of established and novel purity tests for the quality control of heparin by means of a set of 177 heparin samples

scientific article published on 08 September 2010

Composition of OSCS-contaminated heparin occurring in 2008 in batches on the German market

scientific article

Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra

article published in 1997

Cross-validation as the objective function for variable-selection techniques

scientific article published in June 2003

Cross-validation is dead. Long live cross-validation! Model validation based on resampling.

scientific article published on 4 May 2010

DNA tertiary structure and changes in DNA supercoiling upon interaction with ethidium bromide and gyrase monitored by UV resonance Raman spectroscopy

Data quality in drug discovery: the role of analytical performance in ligand binding assays

scientific article

Determination of clotrimazole in mice plasma by capillary electrophoresis

scientific article

Distance-dependent: characterizing virtual screening datasets

Editorial: FromQSAR & Combinatorial SciencetoMolecular Informatics- Transition into the Future and Call for Papers

Editorial: Molecular Informatics -- A Leading Discipline in a Complex Emerging Field

scholarly article published January 2012 in Molecular Informatics

Editorial: Sustained Success of Molecular Informatics

scientific article published in January 2013

Editorial:Molecular InformaticsGaining Impact

scientific article published on 01 September 2012

Efficiency of different measures for defining the applicability domain of classification models

scientific article published on 3 August 2017

Enzyme kinetics and hit validation in fluorimetric protease assays

scientific article published on January 2010

ErG: 2D pharmacophore descriptions for scaffold hopping.

scientific article published in January 2006

Erratum to: Comparison of established and novel purity tests for the quality control of heparin by means of a set of 177 heparin samples

scholarly article published in Analytical and Bioanalytical Chemistry

Evaluation of arene ruthenium(II) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules

scientific article published on 14 November 2012

Evaluation of extended parameter sets for the 3D-QSAR technique MaP: implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids

scientific article published in May 2003

Exploring benchmark dataset bias in ligand based virtual screening.

scientific article published on 26 March 2008

From catalysts to bioactive organometallics: do Grubbs catalysts trigger biological effects?

scientific article

Gaussian mixture discriminant analysis for the single-cell differentiation of bacteria using micro-Raman spectroscopy

Granule mobility, fusion frequency and insulin secretion are differentially affected by insulinotropic stimuli

scientific article

INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships.

scientific article

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

scientific article

Impact of benchmark data set topology on the validation of virtual screening methods: exploration and quantification by spatial statistics

scientific article

Inhibitors of cysteine proteases

scientific article

MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets

Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique

scientific article published in April 2003

Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data

scientific article

Molecular Informatics - The First Year.

scientific article

Molecular Informatics Going “Fully Online”

scientific article published on 01 January 2014

Molecular Informatics- From Models to Molecules and Systems

scientific article published on 01 January 2010

Molecular Informatics: From Models to Systems and Beyond

scientific article published on 01 January 2016

NMR Spectroscopic and Molecular Modelling Studies on Cyclodextrin-Dipeptide Inclusion Complexes

New microtubule stabilizers

scientific article

Novel strategies for the formulation and processing of poorly water-soluble drugs

scientific article

Observer-independent quantification of insulin granule exocytosis and pre-exocytotic mobility by TIRF microscopy.

scientific article published on 13 November 2013

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

scientific article

QSAR & Combinatorial Science: Transition to the Future

QSAR guided synthesis of simplified antiplasmodial analogs of naphthylisoquinoline alkaloids

scientific article

Recent progress in tight junction modulation for improving bioavailability

scientific article published on 22 February 2014

Reliable estimation of externally validated prediction errors for QSAR models

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

scientific article (publication date: 2014)

Screening for linearly and nonlinearly related variables in predictive cheminformatic models

Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor

scientific article

Structure-Based Validation of the 3D-QSAR Technique MaP

scientific article published on 01 May 2005

Structure−Activity Relationships in a Series of Bisquaternary Bisphthalimidine Derivatives Modulating the Muscarinic M2-Receptor Allosterically

scientific article published on 01 June 2000

Superfluid-Helium Converter for Accumulation and Extraction of Ultracold Neutrons

scientific article published on 04 September 2007

Synthesis and biological activity of pyridinium-type acetylcholinesterase inhibitors

scientific article

Synthesis, biological activity, and docking studies of new acetylcholinesterase inhibitors of the bispyridinium type

scientific article published in November 2003

Systems Approaches and Big Data inMolecular Informatics

The Influence of Fluoroquinolone Drugs on the Bacterial Growth ofS. epidermidisUtilizing the Unique Potential of Vibrational Spectroscopy

article

Time lens for high-resolution neutron time-of-flight spectrometers

Towards a Detailed Understanding of Bacterial Metabolism—Spectroscopic Characterization ofStaphylococcus Epidermidis

scientific article published on 01 January 2007

Uniform-length molecular descriptors for quantitative structureâ property relationships (QSPR) and quantitative structureâ activity relationships (QSAR): classification studies and similarity searching

Validation of predicitve modelling techniques in drug design – influence of test set composition

article

Validation tools for variable subset regression

scientific article published on 01 July 2004

inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation

scientific article published on 04 June 2014

inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis

scientific article

xMaP-An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles

scientific article published on 27 November 2017

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