Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors

Structure-activity relationship (SAR) studies of synthetic glycogen synthase kinase-3β inhibitors: A critical review

(2019) M. Xu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

An Unusual Intramolecular Halogen Bond Guides Conformational Selection

(2018) Roberta Tesch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Exploiting an Asp-Glu “switch” in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia

(2018) Florence F. Wagner et al.   Science Translational Medicine

Type IIA - Type IIB protein tyrosine kinase inhibitors hybridization as an efficient approach for potent multikinase inhibitor development: Design, synthesis, anti-proliferative activity, multikinase inhibitory activity and molecular modeling of novel indolinone-based ureides and amides

(2018) Wagdy M. Eldehna et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Natural and synthetic bioactive inhibitors of glycogen synthase kinase

(2017) Imran Khan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Novel CLK1 inhibitors based on N -aryloxazol-2-amine skeleton - A possible way to dual VEGFR2 TK/CLK ligands

(2017) Miroslav Murár et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

From PIM1 to PI3Kδ via GSK3β: Target Hopping through the Kinome

(2017) Zoë A. Henley et al.   ACS Medicinal Chemistry Letters

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

(2017) Till Schäfer et al.   Journal of Cheminformatics

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects

(2016) Florence F. Wagner et al.   ACS Chemical Biology

Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging

(2016) Steven H. Liang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Identification of lead small molecule inhibitors of glycogen synthase kinase-3 beta using a fragment-linking strategy

(2016) Jinhee Kim et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

(2016) Antoine Daina et al.   ChemMedChem

New applications for known drugs: Human glycogen synthase kinase 3 inhibitors as modulators of Aspergillus fumigatus growth

(2016) Víctor Sebastián-Pérez et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors

(2016) Guanglin Luo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Radiosynthesis and preliminary PET evaluation of glycogen synthase kinase 3β (GSK-3β) inhibitors containing [11C]methylsulfanyl, [11C]methylsulfinyl or [11C]methylsulfonyl groups

(2015) Katsushi Kumata et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of novel 2-(alkylmorpholin-4-yl)-6-(3-fluoropyridin-4-yl)-pyrimidin-4(3H)-ones as orally-active GSK-3β inhibitors for Alzheimer’s disease

(2015) Kenji Fukunaga et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Advances in tetrahydropyrido[1,2- a ]isoindolone (valmerins) series: Potent glycogen synthase kinase 3 and cyclin dependent kinase 5 inhibitors

(2015) Rajâa Boulahjar et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling

(2015) Anna Vuorinen et al.   METHODS

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

(2015) Teresa Kaserer et al.   MOLECULES

KLIFS: a structural kinase-ligand interaction database

(2015) Albert J. Kooistra et al.   NUCLEIC ACIDS RESEARCH

Synthesis of new pyridazino[4,5-b]indol-4-ones and pyridazin-3(2H)-one analogs as DYRK1A inhibitors

(2014) Amélie Bruel et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and optimization of an original V-shaped collection of 4-7-disubstituted Pyrido[3,2-d]pyrimidines as CDK5 and DYRK1A inhibitors

(2014) Oussama Dehbi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

(2014) Antoine Daina et al.   Journal of Chemical Information and Modeling

Synthesis and evaluation of 8-amino-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one derivatives as glycogen synthase kinase-3 (GSK-3) inhibitors

(2013) Kwangwoo Chun et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

(2013) Matthias R. Bauer et al.   Journal of Chemical Information and Modeling

Azaindole-Based Inhibitors of Cdc7 Kinase: Impact of the Pre-DFG Residue, Val 195

(2013) Yunsong Tong et al.   ACS Medicinal Chemistry Letters

Potent inhibitors of CDK5 derived from roscovitine: Synthesis, biological evaluation and molecular modelling

(2012) Luc Demange et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and biological evaluation of N-arylbenzo[b]thieno[3,2-d]pyrimidin-4-amines and their pyrido and pyrazino analogues as Ser/Thr kinase inhibitors

(2012) Yvonnick Loidreau et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and biological evaluation of N-aryl-7-methoxybenzo[b]furo[3,2-d]pyrimidin-4-amines and their N-arylbenzo[b]thieno[3,2-d]pyrimidin-4-amine analogues as dual inhibitors of CLK1 and DYRK1A kinases

(2012) Yvonnick Loidreau et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Numerical simulation of turbulent fluid flow and heat transfer characteristics in metallic porous block subjected to a confined slot jet

(2012) Ming-Lu Hwang et al.   INTERNATIONAL JOURNAL OF THERMAL SCIENCES

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Discovery of Novel Potent and Highly Selective Glycogen Synthase Kinase-3β (GSK3β) Inhibitors for Alzheimer’s Disease: Design, Synthesis, and Characterization of Pyrazines

(2012) Stefan Berg et al.   JOURNAL OF MEDICINAL CHEMISTRY

ZINCPharmer: pharmacophore search of the ZINC database

(2012) D. R. Koes et al.   NUCLEIC ACIDS RESEARCH

Synthesis and biological evaluation of glycogen synthase kinase 3 (GSK-3) inhibitors: An fast and atom efficient access to 1-aryl-3-benzylureas

(2011) Fabio Lo Monte et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

6-Amino-4-(pyrimidin-4-yl)pyridones: Novel glycogen synthase kinase-3β inhibitors

(2011) Karen Coffman et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3β

(2010) Michael Arnost et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural Features Underlying Selective Inhibition of GSK3β by Dibromocantharelline: Implications for Rational Drug Design

(2010) Na Zhang et al.   Chemical Biology & Drug Design

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design, synthesis and structure–activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3β

(2009) Morihisa Saitoh et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Synthesis and biological evaluation of novel 4-azaindolyl-indolyl-maleimides as glycogen synthase kinase-3β (GSK-3β) inhibitors

(2009) Qing Ye et al.   BIOORGANIC & MEDICINAL CHEMISTRY

2-{3-[4-(Alkylsulfinyl)phenyl]-1-benzofuran-5-yl}-5-methyl-1,3,4-oxadiazole Derivatives as Novel Inhibitors of Glycogen Synthase Kinase-3β with Good Brain Permeability

(2009) Morihisa Saitoh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Rational design of 4-amino-5,6-diaryl-furo[2,3-d]pyrimidines as potent glycogen synthase kinase-3 inhibitors

(2008) Yasushi Miyazaki et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Targets Looking for Drugs: A Multistep Computational Protocol for the Development of Structure-Based Pharmacophores and Their Applications for Hit Discovery

(2008) Cristina Tintori et al.   Journal of Chemical Information and Modeling

First Cdc7 Kinase Inhibitors: Pyrrolopyridinones as Potent and Orally Active Antitumor Agents. 2. Lead Discovery†

(2008) Maria Menichincheri et al.   JOURNAL OF MEDICINAL CHEMISTRY

Linking Aβ and Tau in Late-Onset Alzheimer's Disease: A Dual Pathway Hypothesis

(2008) Scott A. Small et al.   NEURON