Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores

Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study

(2022) Lubabah A. Mousa et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Development of 2-(4-pyridyl)-benzimidazoles as PKN2 chemical tools to probe cancer

(2020) Fiona Scott et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of new Phosphoinositide 3-kinase delta (PI3Kδ) inhibitors via virtual screening using crystallography-derived pharmacophore modelling and QSAR analysis

(2019) Mahmoud A. Al-Sha`er et al.   Medicinal Chemistry

Discovery of novel Flt3 inhibitory chemotypes through extensive ligand-based and new structure-based pharmacophore modelling methods

(2019) Reem Fawaz Abutayeh et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Discovery of new JNK3 inhibitory chemotypes via QSAR-Guided selection of docking-based pharmacophores and comparison with other structure-based pharmacophore modeling methods

(2019) Ghada Omar Tuffaha et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

PKN2 is essential for mouse embryonic development and proliferation of mouse fibroblasts

(2017) Sally Danno et al.   GENES TO CELLS

The protein kinase C super-family member PKN is regulated by mTOR and influences differentiation during prostate cancer progression

(2017) Chun-Song Yang et al.   PROSTATE

The expression of Duffy antigen receptor for chemokines by epithelial ovarian cancer decreases growth potential

(2017) Qinyi Zhu et al.   Oncology Letters

Synthesis and biological evaluation of new [1,2,4]triazolo[4,3-a]pyridine derivatives as potential c-Met inhibitors

(2016) Junjun Zhao et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Innovative computer-aided methods for the discovery of new kinase ligands

(2016) Areej Abuhammad et al.   Future Medicinal Chemistry

PKN3 is the major regulator of angiogenesis and tumor metastasis in mice

(2016) Hideyuki Mukai et al.   Scientific Reports

Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension

(2014) Duncan Shaw et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators

(2014) Mutasem O. Taha et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Differential Binding of RhoA, RhoB, and RhoC to Protein Kinase C-Related Kinase (PRK) Isoforms PRK1, PRK2, and PRK3: PRKs Have the Highest Affinity for RhoB

(2013) Catherine L. Hutchinson et al.   BIOCHEMISTRY

ChemoPy: freely available python package for computational biology and chemoinformatics

(2013) Dong-Sheng Cao et al.   BIOINFORMATICS

Elaborate Ligand-Based Modeling Coupled with Multiple Linear Regression and k Nearest Neighbor QSAR Analyses Unveiled New Nanomolar mTOR Inhibitors

(2013) Mohammad A. Khanfar et al.   Journal of Chemical Information and Modeling

Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors

(2013) Sawsan Abuhamdah et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Elaborate ligand-based modeling reveal new migration inhibitory factor inhibitors

(2013) Mahmoud A. Al-Sha’er et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

7,8-Dichloro-1-oxo-β-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes

(2011) Kilian Huber et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of new renin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation

(2011) Afaf H. Al-Nadaf et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Regulatory Domain Selectivity in the Cell-Type Specific PKN-Dependence of Cell Migration

(2011) Sylvie Lachmann et al.   PLoS One

Elaborate Ligand-Based Modeling Reveals New Nanomolar Heat Shock Protein 90α Inhibitors

(2010) Mahmoud A. Al-Sha’er et al.   Journal of Chemical Information and Modeling

The Rho Target PRK2 Regulates Apical Junction Formation in Human Bronchial Epithelial Cells

(2010) S. W. Wallace et al.   MOLECULAR AND CELLULAR BIOLOGY

Hit to Lead Account of the Discovery of Bisbenzamide and Related Ureidobenzamide Inhibitors of Rho Kinase

(2009) Tina Morwick et al.   JOURNAL OF MEDICINAL CHEMISTRY

Enhancing Drug Discovery Through In Silico Screening: Strategies to Increase True Positives Retrieval Rates

(2008) J. Kirchmair et al.   CURRENT MEDICINAL CHEMISTRY

The challenge of selecting protein kinase assays for lead discovery optimization

(2008) Haiching Ma et al.   Expert Opinion on Drug Discovery

Release of ADP from the catalytic subunit of protein kinase A: A molecular dynamics simulation study

(2004) Benzhuo Lu et al.   PROTEIN SCIENCE