E-pharmacophore-based virtual screening to identify GSK-3β inhibitors

181 Discovery of potential inhibitors of BMX non-receptor tyrosine kinase through e-pharmacophore based virtual screening

(2015) Dibyabhaba Pradhan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

197 Combination of e-pharmacophore modeling, multiple docking strategies and molecular dynamic simulations to discover of novel antagonists of BACE1

(2015) Natarajan Pradeep et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Multiple e-Pharmacophore Modeling, 3D-QSAR, and High-Throughput Virtual Screening of Hepatitis C Virus NS5B Polymerase Inhibitors

(2014) Patrisha Joseph Therese et al.   Journal of Chemical Information and Modeling

Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands

(2014) Dora Toledo Warshaviak et al.   Journal of Chemical Information and Modeling

Genome-based approaches to develop epitope-driven subunit vaccines against pathogens of infective endocarditis

(2013) Vani Priyadarshini et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Para-(benzoyl)-phenylalanine as a potential inhibitor against LpxC ofLeptospiraspp.: homology modeling, docking, and molecular dynamics study

(2013) Dibyabhaba Pradhan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Multiple e-Pharmacophore Modeling Combined with High-Throughput Virtual Screening and Docking to Identify Potential Inhibitors of β-Secretase(BACE1)

(2013) Ravichand Palakurti et al.   Molecular Informatics

PDBsum additions

(2013) Tjaart A. P. de Beer et al.   NUCLEIC ACIDS RESEARCH

High throughput virtual screening and E-pharmacophore filtering in the discovery of new BACE-1 inhibitors

(2013) Karthikeyan Muthusamy et al.   Interdisciplinary Sciences-Computational Life Sciences

Inhibition of GSK3β-mediated BACE1 expression reduces Alzheimer-associated phenotypes

(2012) Philip T.T. Ly et al.   JOURNAL OF CLINICAL INVESTIGATION

Glycogen synthase kinase 3β inhibitors protect hippocampal neurons from radiation-induced apoptosis by regulating MDM2-p53 pathway

(2011) D K Thotala et al.   CELL DEATH AND DIFFERENTIATION

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

(2011) Juan Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

In silico analysis of the binding of agonists and blockers to the β2-adrenergic receptor

(2011) Santiago Vilar et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Docking of Aromatase Inhibitors

(2011) Naravut Suvannang et al.   MOLECULES

Docking studies towards exploring antiviral compounds against envelope protein of yellow fever virus

(2011) Amineni Umamaheswari et al.   Interdisciplinary Sciences-Computational Life Sciences

Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods

(2010) Vishwesh Venkatraman et al.   Journal of Chemical Information and Modeling

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Survival effect of PDGF-CC rescues neurons from apoptosis in both brain and retina by regulating GSK3β phosphorylation

(2010) Zhongshu Tang et al.   JOURNAL OF EXPERIMENTAL MEDICINE

The Antinociceptive Effects of AR-A014418, a Selective Inhibitor of Glycogen Synthase Kinase-3 Beta, in Mice

(2010) Daniel F. Martins et al.   JOURNAL OF PAIN

Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined

(2010) Joseph M. Hayes et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model

(2009) Debananda Das et al.   Journal of Chemical Information and Modeling

Importance of Ligand Reorganization Free Energy in Protein−Ligand Binding-Affinity Prediction

(2009) Chao-Yie Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Immunohistochemical expression of IGF-I and GSK in the spinal cord of Kii and Guamanian ALS patients

(2009) Tameko Kihira et al.   NEUROPATHOLOGY

Inhibition of glycogen synthase kinase-3β downregulates total tau proteins in cultured neurons and its reversal by the blockade of protein phosphatase-2A

(2008) Ludovic Martin et al.   BRAIN RESEARCH

Inhibition of Glycogen Synthase Kinase 3  Attenuates Neurocognitive Dysfunction Resulting from Cranial Irradiation

(2008) D. K. Thotala et al.   CANCER RESEARCH

The role of glycogen synthase kinase 3 in the early stages of Alzheimers’ disease

(2008) Félix Hernández et al.   FEBS LETTERS

Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening

(2008) Wesley H. Brooks et al.   Journal of Chemical Information and Modeling

Induced-fit docking of mometasone furoate and further evidence for glucocorticoid receptor 17α pocket flexibility

(2008) Hongwu Wang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins†

(2008) Paul Maragakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors: Study of structural requirements for thiadiazolidinone derivatives

(2007) Ana Castro et al.   BIOORGANIC & MEDICINAL CHEMISTRY