Discovery of vascular endothelial growth factor receptor tyrosine kinase inhibitors by quantitative structure–activity relationships, molecular dynamics simulation and free energy calculation

Identification of Anti-Cancer Targets of Eco-Friendly Waste Punica granatum Peel by Dual Reverse Virtual Screening and Binding Analysis

(2015) Talambedu Usha et al.   Asian Pacific Journal of Cancer Prevention

KDR Amplification Is Associated with VEGF-Induced Activation of the mTOR and Invasion Pathways but does not Predict Clinical Benefit to the VEGFR TKI Vandetanib

(2015) M. B. Nilsson et al.   CLINICAL CANCER RESEARCH

Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2

(2015) XiaoYun Wu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Anticancer activity of TTAC-0001, a fully human anti-vascular endothelial growth factor receptor 2 (VEGFR-2/KDR) monoclonal antibody, is associated with inhibition of tumor angiogenesis

(2015) Dong Geon Kim et al.   mAbs

Landscape of Targeted Anti-Cancer Drug Synergies in Melanoma Identifies a Novel BRAF-VEGFR/PDGFR Combination Treatment

(2015) Adam A. Friedman et al.   PLoS One

Structural insights into flavones as protein kinase CK2 inhibitors derived from a combined computational study

(2015) Min Lv et al.   RSC Advances

The Prognostic Significance of Combining VEGFA, FLT1 and KDR mRNA Expressions in Brain Tumors

(2015) Shu-Dong Zhang et al.   Journal of Cancer

Identification of a Variant in KDR Associated with Serum VEGFR2 and Pharmacodynamics of Pazopanib

(2014) M. L. Maitland et al.   CLINICAL CANCER RESEARCH

Binding Free-Energy Calculation Is a Powerful Tool for Drug Optimization: Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3β

(2014) Kunihiro Kitamura et al.   Journal of Chemical Information and Modeling

Local VEGF inhibition prevents ovarian alterations associated with ovarian hyperstimulation syndrome

(2014) Leopoldina Scotti et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

Identification of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced fit docking and MM-GBSA studies

(2014) Devadasan Velmurugan et al.   Pharmacognosy Magazine

Design, synthesis, and biological evaluation of novel 3-pyrrolo[b]cyclohexylene-2-dihydroindolinone derivatives as potent receptor tyrosine kinase inhibitors

(2013) Lei Ding et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Exploring the binding mode of HIV-1 Vif inhibitors by blind docking, molecular dynamics and MM/GBSA

(2013) Meng Zhou et al.   RSC Advances

Effect of Metal Salen Complex in the Base Catalyzed Catalytic Reaction between Carbon Dioxide and Epoxides

(2012) Shin-Guang Shyu et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Ligand selection from the analysis of protein conformational substates: new leads targeting the N-terminal domain of Hsp90

(2012) Alessandro Genoni et al.   RSC Advances

3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

(2011) Mahreen Arooj et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

(2011) Ying Yang et al.   Journal of Chemical Information and Modeling

Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase

(2011) Ying Yang et al.   Journal of Chemical Information and Modeling

Predicting Functions of Proteins in Mouse Based on Weighted Protein-Protein Interaction Network and Protein Hybrid Properties

(2011) Lele Hu et al.   PLoS One

QSAR Study on MHC Class I A Alleles Based on the Novel Parameters of Amino Acids

(2011) Juan Wang et al.   PROTEIN AND PEPTIDE LETTERS

On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

(2010) Michal Kolář et al.   CHEMPHYSCHEM

Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies

(2010) Thomas Steinbrecher et al.   CURRENT MEDICINAL CHEMISTRY

Development of a New Generation of 4-Aminoquinoline Antimalarial Compounds Using Predictive Pharmacokinetic and Toxicology Models

(2010) Sunetra Ray et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors

(2010) Xiaoyu Wang et al.   JOURNAL OF MOLECULAR MODELING

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

(2010) Xiaofeng Liu et al.   NUCLEIC ACIDS RESEARCH

Predicting Drug-Target Interaction Networks Based on Functional Groups and Biological Features

(2010) Zhisong He et al.   PLoS One

ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues

(2009) Li Yang et al.   AMINO ACIDS

Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

(2009) Yuqing Deng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of ‘HESH’ Descriptors for the Structure-Activity Relationships of Antimicrobial Peptides

(2009) Mao Shu et al.   PROTEIN AND PEPTIDE LETTERS

Novel 2,3-Dihydro-1,4-Benzoxazines as Potent and Orally Bioavailable Inhibitors of Tumor-Driven Angiogenesis∥

(2008) Daniel S. La et al.   JOURNAL OF MEDICINAL CHEMISTRY

Evaluation of a Series of Naphthamides as Potent, Orally Active Vascular Endothelial Growth Factor Receptor-2 Tyrosine Kinase Inhibitors¶

(2008) Matthew M. Weiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Naphthamides as Novel and Potent Vascular Endothelial Growth Factor Receptor Tyrosine Kinase Inhibitors: Design, Synthesis, and Evaluation¶

(2008) Jean-Christophe Harmange et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular modeling studies of vascular endothelial growth factor receptor tyrosine kinase inhibitors using QSAR and docking

(2008) Juan Du et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

QSPR models for the physicochemical properties of halogenated methyl-phenyl ethers

(2007) Hui-Ying Xu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING