Related references
Note: Only part of the references are listed.QSAR studies in the discovery of novel type-II diabetic therapies
Areej Abuhammad et al.
EXPERT OPINION ON DRUG DISCOVERY (2016)
Flexible CDOCKER: Development and Application of a Pseudo-Explicit Structure-Based Docking Method Within CHARMM
Jessica K. Gagnon et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Innovative computer-aided methods for the discovery of new kinase ligands
Areej Abuhammad et al.
FUTURE MEDICINAL CHEMISTRY (2016)
Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies
Ma'mon M. Hatmal et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Algorithm to design inhibitors using stereochemically mixed L,D polypeptides: Validation against HIV protease
Pooja Gupta et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2015)
Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors
Nour Jamal Jaradat et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)
Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators
Mutasem O. Taha et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2015)
PKC-β as a therapeutic target in CLL: PKC inhibitor AEB071 demonstrates preclinical activity in CLL
Dalia El-Gamal et al.
BLOOD (2014)
The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators
Mutasem O. Taha et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Discovery of novel urokinase plasminogen activator (uPA) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis
Mahmoud A. Al-Sha'er et al.
JOURNAL OF MOLECULAR MODELING (2014)
Elaborate ligand-based modeling reveals new human neutrophil elastase inhibitors
Maha Habash et al.
MEDICINAL CHEMISTRY RESEARCH (2014)
Rigorous microlens design using vector electromagnetic method combined with simulated annealing optimization
Hai-Jie Zuo et al.
OPTICS EXPRESS (2014)
Sotrastaurin in Calcineurin Inhibitor-Free Regimen Using Everolimus in De Novo Kidney Transplant Recipients
H. Tedesco-Silva et al.
AMERICAN JOURNAL OF TRANSPLANTATION (2013)
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery
I-Jen Chen et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2013)
Acetylcholinesterase Inhibitors: Pharmacology and Toxicology
Mirjana B. Colovic et al.
CURRENT NEUROPHARMACOLOGY (2013)
Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors
Sawsan Abuhamdah et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)
Pharmacophore modeling, homology modeling, and in silico screening reveal mammalian target of rapamycin inhibitory activities for sotalol, glyburide, metipranolol, sulfamethizole, glipizide, and pioglitazone
Mohammad A. Khanfar et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2013)
Elaborate ligand-based modeling reveal new migration inhibitory factor inhibitors
Mahmoud A. Al-Sha'er et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2013)
Protonation and pK changes in protein-ligand binding
Alexey V. Onufriev et al.
QUARTERLY REVIEWS OF BIOPHYSICS (2013)
Elaborate ligand-based modeling and subsequent synthetic exploration unveil new nanomolar Ca2+/calmodulin-dependent protein kinase II inhibitory leads
Rand Shahin et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2012)
Fibril Structure of Human Islet Amyloid Polypeptide
Sahar Bedrood et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2012)
Idealized Models of Protofilaments of Human Islet Amyloid Polypeptide
Yiyu Li et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Elaborate ligand-based modeling reveal new submicromolar Rho kinase inhibitors
Rand Shahin et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors
Mahmoud A. Al-Sha'er et al.
JOURNAL OF MOLECULAR MODELING (2012)
Protein Kinase C Inhibitor AEB071 Targets Ocular Melanoma Harboring GNAQ Mutations via Effects on the PKC/Erk1/2 and PKC/NF-κB Pathways
Xinqi Wu et al.
MOLECULAR CANCER THERAPEUTICS (2012)
ChEMBL: a large-scale bioactivity database for drug discovery
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2012)
Modularity optimization by conformational space annealing
Juyong Lee et al.
PHYSICAL REVIEW E (2012)
Application of a simulated annealing optimization to a physically based erosion model
C. A. G. Santos et al.
WATER SCIENCE AND TECHNOLOGY (2012)
Discovery of New Antifungal Leads via Pharmacophore Modeling and QSAR Analysis of Fungal N-Myristoyl Transferase Inhibitors Followed by In Silico Screening
Mutasem O. Taha et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2011)
Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies
Mutasem O. Taha et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Discovery of new renin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation
Afaf H. Al-Nadaf et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2011)
Ligand-based and structure-based approaches in identifying ideal pharmacophore against c-Jun N-terminal kinase-3
B. V. S. Suneel Kumar et al.
JOURNAL OF MOLECULAR MODELING (2011)
Acetylcholinesterase: From 3D structure to function
Hay Dvir et al.
CHEMICO-BIOLOGICAL INTERACTIONS (2010)
Tackling the challenges posed by target flexibility in drug design
Christian Beier et al.
EXPERT OPINION ON DRUG DISCOVERY (2010)
A cellular neuronal approach to optimization problems
Gregory S. Duane
CHAOS (2009)
Enhancing drug discovery through in silico screening:: Strategies to increase true positives retrieval rates
J. Kirchmair et al.
CURRENT MEDICINAL CHEMISTRY (2008)
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes?
Johannes Kirchmair et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2008)
Combining Ligand-Based Pharmacophore Modeling, Quantitative Structure-Activity Relationship Analysis and in Silico Screening for the Discovery of New Potent Hormone Sensitive Lipase Inhibitors
Mutasem O. Taha et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
Structure of membrane-bound α-synuclein from site-directed spin labeling and computational refinement
Christine C. Jao et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Very fast prediction and rationalization of pKa values for protein-ligand complexes
Delphine C. Bas et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2008)
Simulated annealing exploration of an active-site tyrosine in TEM-1β-lactamase suggests the existence of alternate conformations
Nicolas Doucet et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2007)
Interpreting steep dose-response curves in early inhibitor discovery
Brian K. Shoichet
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Pharmacophore modelling: applications in drug discovery
Thierry Langer et al.
EXPERT OPINION ON DRUG DISCOVERY (2006)
Differential molecular interactions between the crystalline and the amorphous phases of celecoxib
P Gupta et al.
JOURNAL OF PHARMACY AND PHARMACOLOGY (2005)
Virtual screening workflow development guided by the receiver operating characteristic curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
N Triballeau et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Pharmacology of selective acetylcholinesterase inhibitors: implications for use in Alzheimer's disease
DR Liston et al.
EUROPEAN JOURNAL OF PHARMACOLOGY (2004)
Evaluation of docking performance: Comparative data on docking algorithms
M Kontoyianni et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
SDOCKER: A method utilizing existing X-ray structures to improve docking accuracy
GS Wu et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Detailed analysis of grid-based molecular docking: A case study of CDOCKER - A CHARMm-based MD docking algorithm
GS Wu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Designing screens: How to make your hits a hit
WP Walters et al.
NATURE REVIEWS DRUG DISCOVERY (2003)
Protein kinase C-θ (PKCθ):: it's all about location, location, location
A Altman et al.
IMMUNOLOGICAL REVIEWS (2003)
Protein kinase Cθ (PKCθ):: A key enzyme in T cell life and death
A Altman et al.
JOURNAL OF BIOCHEMISTRY (2002)
Pharmacophore modeling and three-dimensional database searching for drug design using catalyst
Y Kurogi et al.
CURRENT MEDICINAL CHEMISTRY (2001)
Protein kinase Cθ:: a new essential superstar on the T-cell stage
A Altman et al.
IMMUNOLOGY TODAY (2000)
Share Paper
