about
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.Data quality in drug discovery: the role of analytical performance in ligand binding assays.Impact of benchmark data set topology on the validation of virtual screening methods: exploration and quantification by spatial statistics.Charge interactions do the job: a combined statistical and combinatorial approach to finding artificial receptors for binding tetrapeptides in water.Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data.Composition of OSCS-contaminated heparin occurring in 2008 in batches on the German market.Inhibitors of cysteine proteases.Enzyme kinetics and hit validation in fluorimetric protease assays.Recent progress in tight junction modulation for improving bioavailability.inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysisGranule mobility, fusion frequency and insulin secretion are differentially affected by insulinotropic stimuli.Chemoinformatic Classification Methods and their Applicability Domain.QSAR guided synthesis of simplified antiplasmodial analogs of naphthylisoquinoline alkaloids.Observer-independent quantification of insulin granule exocytosis and pre-exocytotic mobility by TIRF microscopy.Novel strategies for the formulation and processing of poorly water-soluble drugs.2-Anilino-4-(benzimidazol-2-yl)pyrimidines--a multikinase inhibitor scaffold with antiproliferative activity toward cancer cell lines.From catalysts to bioactive organometallics: do Grubbs catalysts trigger biological effects?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.A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion.Bisquaternary caracurine V and iso-caracurine V salts as ligands for the muscle type of nicotinic acetylcholine receptors: SAR and QSAR studies.10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acids are selective inhibitors of DYRK1A.Efficiency of different measures for defining the applicability domain of classification models.Determination of clotrimazole in mice plasma by capillary electrophoresis.Evaluation of arene ruthenium(II) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules.Synthesis and biological activity of pyridinium-type acetylcholinesterase inhibitors.Evaluation of extended parameter sets for the 3D-QSAR technique MaP: implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids.Synthesis, biological activity, and docking studies of new acetylcholinesterase inhibitors of the bispyridinium type.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.An alignment-independent versatile structure descriptor for QSAR and QSPR based on the distribution of molecular features.INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships.CavKAHYBRID – between hard spheres and Gaussians.Exploring benchmark dataset bias in ligand based virtual screening.Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields.[New microtubule stabilizers].Big Data and Deep Learning: A New Age of Molecular Informatics?Editorial: Sustained Success of Molecular Informatics.Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor.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.Cis-Configured aziridines are new pseudo-irreversible dual-mode inhibitors of Candida albicans secreted aspartic protease 2.
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hulumtues
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onderzoeker
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հետազոտող
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name
Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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Knut Baumann
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