Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study

scientific article (publication date: 2015)

Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/jcheminf/MordalskiWSRB15
P6179Dimensions Publication ID1045426152
P356DOI10.1186/S13321-015-0062-X
P932PMC publication ID4420846
P698PubMed publication ID25949744
P5875ResearchGate publication ID275230316

P50authorSabina SmuszQ56084692
Andrzej BojarskiQ57198570
Stefan MordalskiQ43370869
P2093author name stringJagna Witek
Krzysztof Rataj
P2860cites workThe WEKA data mining software: an updateQ105584187
Structure of an agonist-bound human A2A adenosine receptorQ24296388
The structural basis for agonist and partial agonist action on a β(1)-adrenergic receptorQ24594844
Structure of the human histamine H1 receptor complex with doxepinQ24595968
Structure of a nanobody-stabilized active state of the β(2) adrenoceptorQ24597139
Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonistsQ24619974
Structure and function of an irreversible agonist-β(2) adrenoceptor complexQ24620291
Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonistQ24628686
High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptorQ24657484
ZINC--a free database of commercially available compounds for virtual screeningQ27656255
Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective AntagonistQ27666030
Structural Basis for Molecular Recognition at Serotonin ReceptorsQ27676926
Structural Features for Functional Selectivity at Serotonin ReceptorsQ27676930
Structure and dynamics of the M3 muscarinic acetylcholine receptorQ27677433
Comparative protein modelling by satisfaction of spatial restraintsQ27860866
ChEMBL: a large-scale bioactivity database for drug discoveryQ28315179
Structural diversity of G protein-coupled receptors and significance for drug discoveryQ29616716
Benchmarking sets for molecular dockingQ29619637
Drug design strategies for targeting G-protein-coupled receptorsQ30859422
Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactionsQ33196625
Structure-based discovery of beta2-adrenergic receptor ligandsQ33426241
Molecular and genetic basis of beta2-adrenergic receptor functionQ33714810
Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?Q34049826
An overview on GPCRs and drug discovery: structure-based drug design and structural biology on GPCRsQ34985885
Structure, function, and regulation of adrenergic receptorsQ36278165
Molecular mechanisms of beta2-adrenergic receptor function and regulationQ36305301
Impact of template choice on homology model efficiency in virtual screeningQ44032359
An application of machine learning methods to structural interaction fingerprints--a case study of kinase inhibitors.Q45957982
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue1
P921main subjectcrystal structureQ895901
virtual screeningQ4112105
P304page(s)13
P577publication date2015-01-01
P1433published inJournal of CheminformaticsQ6294930
P1476titleMultiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study
P478volume7

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cites work (P2860)
Q26781471A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets
Q112169729Computational Modeling of Drugs for Alzheimer’s Disease: Design of Serotonin 5-HT6 Antagonists
Q99632613Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening
Q96225900Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies
Q35864805Inexpensive Method for Selecting Receptor Structures for Virtual Screening.
Q100542689Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl-Simulated Interaction Patterns Confronted with Experimental Data
Q55260255Spectrum-Effect Relationships Between the Bioactive Ingredient of Syringa oblata Lindl. Leaves and Its Role in Inhibiting the Biofilm Formation of Streptococcus suis.

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