scholarly article | Q13442814 |
P50 | author | Alexander Tropsha | Q4720252 |
P2093 | author name string | Hao Tang | |
Xiang Simon Wang | |||
Jui-Hua Hsieh | |||
P2860 | cites work | DrugBank: a comprehensive resource for in silico drug discovery and exploration | Q24188653 |
KEGG: kyoto encyclopedia of genes and genomes | Q24515297 | ||
The Protein Data Bank | Q24515306 | ||
Structure of a nanobody-stabilized active state of the β(2) adrenoceptor | Q24597139 | ||
Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists | Q24619974 | ||
Structure and function of an irreversible agonist-β(2) adrenoceptor complex | Q24620291 | ||
The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist | Q24654563 | ||
High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor | Q24657484 | ||
Structure modeling of all identified G protein-coupled receptors in the human genome | Q25256886 | ||
GLIDA: GPCR-ligand database for chemical genomic drug discovery | Q25257715 | ||
MODBASE: a database of annotated comparative protein structure models and associated resources | Q25257904 | ||
Crystal structure of rhodopsin: A G protein-coupled receptor | Q27625972 | ||
Crystal structure of the human beta2 adrenergic G-protein-coupled receptor | Q27648868 | ||
A Specific Cholesterol Binding Site Is Established by the 2.8 Å Structure of the Human β2-Adrenergic Receptor | Q27650801 | ||
Crystal structure of the ligand-free G-protein-coupled receptor opsin | Q27650885 | ||
Structure of a beta1-adrenergic G-protein-coupled receptor | Q27651011 | ||
WHAT IF: a molecular modeling and drug design program | Q27860734 | ||
A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases | Q28140411 | ||
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy | Q28251042 | ||
eHiTS: a new fast, exhaustive flexible ligand docking system | Q28253448 | ||
GPCR engineering yields high-resolution structural insights into beta2-adrenergic receptor function | Q28254935 | ||
A semiempirical free energy force field with charge-based desolvation | Q29614316 | ||
Evaluation of homology modeling of G-protein-coupled receptors in light of the A(2A) adenosine receptor crystallographic structure. | Q30376612 | ||
GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex | Q30437388 | ||
Analysis of full and partial agonists binding to beta2-adrenergic receptor suggests a role of transmembrane helix V in agonist-specific conformational changes | Q30437514 | ||
Drug design strategies for targeting G-protein-coupled receptors | Q30859422 | ||
NIH Molecular Libraries Initiative | Q31127242 | ||
GPCR structure-based virtual screening approach for CB2 antagonist search | Q33288322 | ||
Molecular docking screens using comparative models of proteins | Q33511631 | ||
Organization of the G protein-coupled receptors rhodopsin and opsin in native membranes | Q34333541 | ||
Opsin is present as dimers in COS1 cells: identification of amino acids at the dimeric interface | Q34480194 | ||
Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models. | Q34561020 | ||
Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist. | Q34596611 | ||
Predicting the accuracy of protein-ligand docking on homology models. | Q34669773 | ||
Modeling the 3D structure of GPCRs: advances and application to drug discovery | Q35166029 | ||
Optimising the use of beta-adrenoceptor antagonists in coronary artery disease | Q36093271 | ||
Computational modeling approaches to structure-function analysis of G protein-coupled receptors | Q36256115 | ||
On the applicability of GPCR homology models to computer-aided drug discovery: a comparison between in silico and crystal structures of the beta2-adrenergic receptor. | Q36744266 | ||
Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists | Q36852012 | ||
Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. | Q37309553 | ||
G protein-coupled receptors: in silico drug discovery in 3D. | Q37388375 | ||
Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces | Q37412416 | ||
Screening drug-like compounds by docking to homology models: a systematic study. | Q40356909 | ||
Molecular modeling of the binding of pheromone biosynthesis activating neuropeptide to its receptor | Q42033264 | ||
Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI). | Q42574841 | ||
Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes | Q42602259 | ||
Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment | Q42863821 | ||
Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets? | Q44242205 | ||
Three-Dimensional Models for β-Adrenergic Receptor Complexes with Agonists and Antagonists | Q44604131 | ||
Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model | Q45104890 | ||
2D depiction of protein-ligand complexes. | Q51907376 | ||
Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem. | Q51922697 | ||
Managing bias in ROC curves. | Q53033714 | ||
Critical Role for the Second Extracellular Loop in the Binding of Both Orthosteric and Allosteric G Protein-coupled Receptor Ligands | Q57838214 | ||
Three-dimensional models for agonist and antagonist complexes with beta 2 adrenergic receptor | Q71730308 | ||
Three-dimensional representations of G protein-coupled receptor structures and mechanisms | Q74818940 | ||
A crystal clear view of the beta2-adrenergic receptor | Q80657778 | ||
Structure-based drug discovery using GPCR homology modeling: successful virtual screening for antagonists of the alpha1A adrenergic receptor | Q81409742 | ||
P433 | issue | 6 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | G protein-coupled receptor | Q38173 |
crystal structure | Q895901 | ||
P304 | page(s) | 1503-1521 | |
P577 | publication date | 2012-03-13 | |
P1433 | published in | Proteins | Q7251514 |
P1476 | title | Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? | |
P478 | volume | 80 |
Q30392142 | Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties |
Q34647300 | Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor |
Q38976083 | Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models. |
Q28818657 | GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease |
Q38390892 | Improvements, trends, and new ideas in molecular docking: 2012-2013 in review. |
Q38092807 | Latest developments in molecular docking: 2010-2011 in review |
Q30355473 | Modelling three-dimensional protein structures for applications in drug design. |
Q33858991 | Molecular determinants of ligand binding at the human histamine H1 receptor: Site-directed mutagenesis results analyzed with ligand docking and molecular dynamics studies at H1 homology and crystal structure models |
Q27902288 | Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study |
Q30366789 | Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening. |
Search more.