Related references
Note: Only part of the references are listed.Quantitative structure-activity relationships analysis, homology modeling, docking and molecular dynamics studies of triterpenoid saponins as Kirsten rat sarcoma inhibitors
Mourad Stitou et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)
Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network
Prakash Chandra Rathi et al.
JOURNAL OF MEDICINAL CHEMISTRY (2020)
Bridge effect on the charge transfer and optoelectronic properties of triphenylamine-based organic dye sensitized solar cells: theoretical approach
Malak Lazrak et al.
RESEARCH ON CHEMICAL INTERMEDIATES (2020)
Effect of the alkyl chain length on the optoelectronic properties of organic dyes: theoretical approach
Sliman Ennehary et al.
JOURNAL OF COMPUTATIONAL ELECTRONICS (2020)
2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents
Hanine Hadni et al.
NEW JOURNAL OF CHEMISTRY (2020)
Homology modeling in drug discovery: Overview, current applications, and future perspectives
Muhammed Tilahun Muhammed et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2019)
Molecular docking, molecular dynamics simulations and QSAR studies on some of 2-arylethenylquinoline derivatives for inhibition of Alzheimer's amyloid-beta aggregation: Insight into mechanism of interactions and parameters for design of new inhibitors
Hossein Safarizadeh et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2019)
Ursolic Acid and Its Derivatives as Bioactive Agents
Sithenkosi Mlala et al.
MOLECULES (2019)
Virtual screening and experimental validation of eEF2K inhibitors by combining homology modeling, QSAR and molecular docking from FDA approved drugs
Wen-Ling Ye et al.
NEW JOURNAL OF CHEMISTRY (2019)
Recent developments on the extraction and application of ursolic acid. A review
Lucia Lopez-Hortas et al.
FOOD RESEARCH INTERNATIONAL (2018)
Synthesis and three-dimensional quantitative structure-activity relationship study of quinazoline derivatives containing a 1,3,4-oxadiazole moiety as efficient inhibitors against Xanthomonas axonopodis pv. citri
Xiaobin Wang et al.
MOLECULAR DIVERSITY (2018)
Combining ligand-based and structure-based drug design approaches to study the structure-activity relationships of a -carboline derivative series
T. Akabli et al.
STRUCTURAL CHEMISTRY (2018)
Ursolic acid a promising candidate in the therapeutics of breast cancer: Current status and future implications
Javed Iqbal et al.
BIOMEDICINE & PHARMACOTHERAPY (2018)
Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries
Freddie Bray et al.
CA-A CANCER JOURNAL FOR CLINICIANS (2018)
Synergistic action of ursolic acid and metformin in experimental model of insulin resistance and related behavioral alterations
Ashish Mourya et al.
EUROPEAN JOURNAL OF PHARMACOLOGY (2018)
QSAR models of antiproliferative activity of imidazo[2,1-b][1,3,4]thiadiazoles in various cancer cell lines
Joanna Matysiak et al.
MOLECULAR DIVERSITY (2017)
Evaluating the role of electron-correlation in the external prediction of the toxicity of nitrobenzenes towards Tetrahymena pyriformis
Reenu et al.
NEW JOURNAL OF CHEMISTRY (2016)
The role of atropisomers on the photo-reactivity and fatigue of diarylethene-based metal-organic frameworks
Ian M. Walton et al.
NEW JOURNAL OF CHEMISTRY (2016)
A novel co-drug of aspirin and ursolic acid interrupts adhesion, invasion and migration of cancer cells to vascular endothelium via regulating EMT and EGFR-mediated signaling pathways: multiple targets for cancer metastasis prevention and treatment
Qiao Tang et al.
ONCOTARGET (2016)
Structure based 3D-QSAR studies of Interleukin-2 inhibitors: Comparing the quality and predictivity of 3D-QSAR models obtained from different alignment methods and charge calculations
Sobia Ahsan Halim et al.
CHEMICO-BIOLOGICAL INTERACTIONS (2015)
On a simple approach for determining applicability domain of QSAR models
Kunal Roy et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2015)
Design, synthesis and in vitro evaluation of novel ursolic acid derivatives as potential anticancer agents
Shi-Xian Hua et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)
Ursolic Acid-A Pentacyclic Triterpenoid with a Wide Spectrum of Pharmacological Activities
Lukasz Wozniak et al.
MOLECULES (2015)
A Phase I Trial to Evaluate the Multiple-Dose Safety and Antitumor Activity of Ursolic Acid Liposomes in Subjects with Advanced Solid Tumors
Zhengzi Qian et al.
BIOMED RESEARCH INTERNATIONAL (2015)
2D and 3D Quantitative Structure Activity Relationship Study of Hepatitis C Virus NS5B Polymerase Inhibitors by Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis Methods
Eslam Pourbasheer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
Paola Gramatica et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
Jing Huang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Synthesis of novel ursolic acid heterocyclic derivatives with improved abilities of antiproliferation and induction of p53, p21waf1 and NOXA in pancreatic cancer cells
Ana S. Leal et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2012)
Raf Kinase Inhibitor Protein RKIP Enhances Signaling by Glycogen Synthase Kinase-3β
Fahd Al-Mulla et al.
CANCER RESEARCH (2011)
Clinically useful anticancer, antitumor, and antiwrinkle agent, ursolic acid and related derivatives as medicinally important natural product
Nighat Sultana
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2011)
Raf kinase inhibitor protein suppresses nuclear factor-κB-dependent cancer cell invasion through negative regulation of matrix metalloproteinase expression
Anwar B. Beshir et al.
CANCER LETTERS (2010)
Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods
Kyaw Zeyar Myint et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2010)
CHARMM General Force Field: A Force Field for Drug-Like Molecules Compatible with the CHARMM All-Atom Additive Biological Force Fields
K. Vanommeslaeghe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
The RKIP (Raf-1 Kinase Inhibitor Protein) conserved pocket binds to the phosphorylated N-region of Raf-1 and inhibits the Raf-1-mediated activated phosphorylation of MEK
Oliver Rath et al.
CELLULAR SIGNALLING (2008)
Comparison of AM1 and B3LYP-DFT for inhibition of MAO-A by phenylisopropylamines: A QSAR study
Omar Deeb et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2008)
QMEAN: A comprehensive scoring function for model quality assessment
Pascal Benkert et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2008)
y-Randomization and its variants in QSPR/QSAR
Christoph Ruecker et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
A caution regarding rules of thumb for variance inflation factors
Robert M. O'Brien
QUALITY & QUANTITY (2007)
A comparison of semiempirical and first principle methods for establishing toxicological QSARs of nitroaromatics
Xiu-Fen Yan et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
The SWISS-MODEL workspace: a web-based environment for protein structure homology modelling
K Arnold et al.
BIOINFORMATICS (2006)
Comparative QSAR study of phenol derivatives with the help of density functional theory
FA Pasha et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2005)
GROMACS: Fast, flexible, and free
D Van der Spoel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra
K Frimand et al.
CHEMICAL PHYSICS (2002)