Lista de obras - Knut Baumann - Dominio Público Uruguay

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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2009

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

artículo científico publicado en 2002

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

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

artículo científico publicado en 2006

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

artículo científico publicado en 2011

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

artículo científico publicado en 2017

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

artículo científico publicado en 2004

CavKAHYBRID – between hard spheres and Gaussians.

artículo científico publicado en 2012

Cavka – a new automatic pharmacophore elucidation method in progress.

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 2005

Chemoinformatic Classification Methods and their Applicability Domain

artículo científico publicado en 2016

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

artículo científico publicado en 2008

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

Classification of lactic acid bacteria with UV-resonance Raman spectroscopy

artículo científico publicado en 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.

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 2015

Determination of clotrimazole in mice plasma by capillary electrophoresis

artículo científico publicado en 2003

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

artículo científico publicado en 2013

Editorial:Molecular InformaticsGaining Impact

scientific article published on 01 September 2012

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

artículo científico publicado en 2017

Enzyme kinetics and hit validation in fluorimetric protease assays

artículo científico publicado en 2010

ErG: 2D pharmacophore descriptions for scaffold hopping

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2003

Exploring benchmark dataset bias in ligand based virtual screening.

artículo científico publicado en 2008

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

artículo científico publicado en 2011

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

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

artículo científico publicado en 2010

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

artículo científico publicado en 2008

Inhibitors of cysteine proteases

artículo científico publicado en 2006

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

artículo científico publicado en 2003

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

artículo científico publicado en 2009

Molecular Informatics - The First Year.

artículo científico publicado en 2011

Molecular Informatics Going “Fully Online”

artículo científico publicado en 2014

Molecular Informatics- From Models to Molecules and Systems

artículo científico publicado en 2010

Molecular Informatics: From Models to Systems and Beyond

artículo científico publicado en 2016

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

New microtubule stabilizers

artículo científico publicado en 2005

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2004

QSAR & Combinatorial Science: Transition to the Future

QSAR guided synthesis of simplified antiplasmodial analogs of naphthylisoquinoline alkaloids

artículo científico publicado en 2010

Recent progress in tight junction modulation for improving bioavailability

artículo científico

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2005

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

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2017

Lista de obras de Knut Baumann

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

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

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

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

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

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

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

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

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

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

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

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

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

CavKAHYBRID – between hard spheres and Gaussians.

Cavka – a new automatic pharmacophore elucidation method in progress.

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.

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

Chemoinformatic Classification Methods and their Applicability Domain

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

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

Classification of lactic acid bacteria with UV-resonance Raman spectroscopy

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.

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

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

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

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

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

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

Determination of clotrimazole in mice plasma by capillary electrophoresis

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

Editorial: Sustained Success of Molecular Informatics

Editorial:Molecular InformaticsGaining Impact

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

Enzyme kinetics and hit validation in fluorimetric protease assays

ErG: 2D pharmacophore descriptions for scaffold hopping

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

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

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

Exploring benchmark dataset bias in ligand based virtual screening.

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

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

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

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

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

Inhibitors of cysteine proteases

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

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

Molecular Informatics - The First Year.

Molecular Informatics Going “Fully Online”

Molecular Informatics- From Models to Molecules and Systems

Molecular Informatics: From Models to Systems and Beyond

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

New microtubule stabilizers

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

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

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

QSAR & Combinatorial Science: Transition to the Future

QSAR guided synthesis of simplified antiplasmodial analogs of naphthylisoquinoline alkaloids

Recent progress in tight junction modulation for improving bioavailability

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

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

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

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

Superfluid-Helium Converter for Accumulation and Extraction of Ultracold Neutrons

Synthesis and biological activity of pyridinium-type acetylcholinesterase inhibitors

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