about
Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor gammaSelective inhibitors of the protein tyrosine phosphatase SHP2 block cellular motility and growth of cancer cells in vitro and in vivoSelective inhibition of 11beta-hydroxysteroid dehydrogenase 1 by 18alpha-glycyrrhetinic acid but not 18beta-glycyrrhetinic acidIdentification of PPARgamma partial agonists of natural origin (I): development of a virtual screening procedure and in vitro validation11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.Prospective virtual screening in a sparse data scenario: design of small-molecule TLR2 antagonists.LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters.High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening.Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery.Critical comparison of virtual screening methods against the MUV data set.The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors.Identification of bioactive natural products by pharmacophore-based virtual screening.Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation.Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B.Novel pharmacological chaperones that correct phenylketonuria in mice.Identification of novel liver X receptor activators by structure-based modelingDiscovery of a novel IKK-β inhibitor by ligand-based virtual screening techniquesComputational tools for in silico fragment-based drug design.In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations.Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans.Efficient overlay of small organic molecules using 3D pharmacophores.Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E₂ synthase-1 (mPGES-1)Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicineSynthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells.An unusual interstrand H-bond stabilizes the heteroassembly of helical αβγ-chimeras with natural peptides.In silico virtual screening approaches for anti-viral drug discovery.Coiled-coils in phage display screening: insight into exceptional selectivity provided by molecular dynamics.Pharmacophore-based discovery of FXR-agonists. Part II: identification of bioactive triterpenes from Ganoderma lucidumPharmacophore-based discovery of a novel cytosolic phospholipase A(2)α inhibitor.From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors.Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology.α-Amylase Modulation: Discovery of Inhibitors Using a Multi-Pharmacophore Approach for Virtual Screening.Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands.Molecule-pharmacophore superpositioning and pattern matching in computational drug design.Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Gerhard Wolber
@ast
Gerhard Wolber
@en
Gerhard Wolber
@es
Gerhard Wolber
@nl
Gerhard Wolber
@sl
type
label
Gerhard Wolber
@ast
Gerhard Wolber
@en
Gerhard Wolber
@es
Gerhard Wolber
@nl
Gerhard Wolber
@sl
prefLabel
Gerhard Wolber
@ast
Gerhard Wolber
@en
Gerhard Wolber
@es
Gerhard Wolber
@nl
Gerhard Wolber
@sl
P1053
C-7133-2008
P106
P21
P2798
P31
P3829
P496
0000-0002-5344-0048