Related references
Note: Only part of the references are listed.Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations
Ya-Ya Liu et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2019)
Probing a dipeptide-based supramolecular assembly as an efficient camptothecin delivering carrier for cancer therapy: computational simulations and experimental validations
Mengchi Sun et al.
NANOSCALE (2019)
Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
Chenzhou Hao et al.
JOURNAL OF MEDICINAL CHEMISTRY (2018)
Design, synthesis, structure-activity relationships study and X-ray crystallography of 3-substituted-indolin-2-one-5-carboxamide derivatives as PAK4 inhibitors
Jing Guo et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)
In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discovery
Mingxing Wang et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2018)
Visualization and analysis of non-covalent contacts using the Protein Contacts Atlas
Melis Kayikci et al.
NATURE STRUCTURAL & MOLECULAR BIOLOGY (2018)
Visualization and analysis of non-covalent contacts using the Protein Contacts Atlas
Melis Kayikci et al.
NATURE STRUCTURAL & MOLECULAR BIOLOGY (2018)
Development of 2, 4-diaminoquinazoline derivatives as potent PAK4 inhibitors by the core refinement strategy
Chenzhou Hao et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)
Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations
Bryce K. Allen et al.
ACS OMEGA (2017)
Discovery of indolin-2-one derivatives as potent PAK4 inhibitors: Structure-activity relationship analysis, biological evaluation and molecular docking study
Jing Guo et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2017)
Therapeutic Potential of Targeting PAK Signaling
William Senapedis et al.
ANTI-CANCER AGENTS IN MEDICINAL CHEMISTRY (2016)
Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window
Joachim Rudolph et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations
Sudheer Kumar Katari et al.
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION (2016)
(-)-β-hydrastine suppresses the proliferation and invasion of human lung adenocarcinoma cells by inhibiting PAK4 kinase activity
Bingyu Guo et al.
ONCOLOGY REPORTS (2016)
Advances in the 1-phenanthryl-tetrahydroisoquinoline series of PAK4 inhibitors: potent agents restrain tumor cell growth and invasion
Chenzhou Hao et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2016)
GL-1196 Suppresses the Proliferation and Invasion of Gastric Cancer Cells via Targeting PAK4 and Inhibiting PAK4-Mediated Signaling Pathways
Jian Zhang et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2016)
Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors
James J. Crawford et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-L-serine sulfhydrylase of Entamoeba histolytica: an in silico study
Umesh Yadava et al.
JOURNAL OF MOLECULAR MODELING (2015)
Design, synthesis and biological evaluation of 1-phenanthryl-tetrahydroisoquinoline derivatives as novel p21-activated kinase 4 (PAK4) inhibitors
Shuai Song et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2015)
Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors
Ruijuan Li et al.
RSC ADVANCES (2015)
In silico approach to support that p-nitrophenol monooxygenase from Arthrobacter sp. strain JS443 catalyzes the initial two sequential monooxygenations
Monika Kallubai et al.
Interdisciplinary Sciences-Computational Life Sciences (2015)
Molecular Pathways: Targeting the Kinase Effectors of RHO-Family GTPases
Tatiana Y. Prudnikova et al.
CLINICAL CANCER RESEARCH (2015)
Stabilization of Microtubules by Taxane Diterpenoids: Insight from Docking and MD simulations
Umesh Yadava et al.
JOURNAL OF BIOLOGICAL PHYSICS (2015)
Molecular simulation of N-acetylneuraminic acid analogs and molecular dynamics studies of cholera toxin-Neu5Gc complex
J. Jino Blessy et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2015)
Inhibitors of p21-Activated Kinases (PAKs)
Joachim Rudolph et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Computational Insight into p21-Activated Kinase 4 Inhibition: A Combined Ligand- and Structure- Based Approach
Rui-Juan Li et al.
CHEMMEDCHEM (2014)
Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors
Steven T. Staben et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
PAK4 kinase-mediated SCG10 phosphorylation involved in gastric cancer metastasis
Q. Guo et al.
ONCOGENE (2014)
PAK signalling during the development and progression of cancer
Maria Radu et al.
NATURE REVIEWS CANCER (2014)
Structure-based functional site recognition for p21-activated kinase 4
Jian Wang et al.
ARCHIVES OF PHARMACAL RESEARCH (2013)
MMGBSA As a Tool To Understand the Binding Affinities of Filamin-Peptide Interactions
Mikko Ylilauri et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
G. Madhavi Sastry et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)
LCH-7749944, a novel and potent p21-activated kinase 4 inhibitor, suppresses proliferation and invasion in human gastric cancer cells
Jian Zhang et al.
CANCER LETTERS (2012)
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease
Kh. Dhanachandra Singh et al.
JOURNAL OF MOLECULAR MODELING (2012)
Adaptive stochastic methods for sampling driven molecular systems
Andrew Jones et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Pharmacophore identification of PAK4 inhibitors
Jian Wang et al.
MOLECULAR SIMULATION (2010)
Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model
Debananda Das et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
The structural basis of protein acetylation by the p300/CBP transcriptional coactivator
Xin Liu et al.
NATURE (2008)
Crystal structures of the p21-activated kinases PAK4, PAK5, and PAK6 reveal catalytic domain plasticity of active group IIPAKs
Jeyanthy Eswaran et al.
STRUCTURE (2007)
Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
Richard A. Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring
Paul D. Lyne et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
The active conformation of the PAK1 kinase domain
M Lei et al.
STRUCTURE (2005)
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
RA Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening
TA Halgren et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Requirement for PAK4 in the anchorage-independent growth of human cancer cell lines
MG Callow et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2002)
Share Paper
