Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
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Discovery of 1,2,4-Triazine Derivatives as Adenosine A 2A Antagonists using Structure Based Drug DesignDocking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glideStructural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist bindingBeyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases.Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization.Efficient incorporation of protein flexibility and dynamics into molecular docking simulationsJohn Daly Lecture: Structure-guided Drug Design for Adenosine and P2Y ReceptorsMolecular determinants of selectivity and efficacy at the dopamine D3 receptor.Progress in structure based drug design for G protein-coupled receptors.Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.Novel approaches for targeting the adenosine A2A receptor.Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures.Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Structural Probing and Molecular Modeling of the A₃ Adenosine Receptor: A Focus on Agonist Binding.Pyrazin-2(1H)-ones as a novel class of selective A3 adenosine receptor antagonists.Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors.Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency PredictionIdentification of novel adenosine A(2A) receptor antagonists by virtual screening.Novel Inverse Binding Mode of Indirubin Derivatives Yields Improved Selectivity for DYRK Kinases.Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.WATsite: hydration site prediction program with PyMOL interface.The translocation kinetics of antibiotics through porin OmpC: insights from structure-based solvation mapping using WaterMap.Methods for Virtual Screening of GPCR Targets: Approaches and Challenges.Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics.Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design.Relationship between Solvation Thermodynamics from IST and DFT Perspectives.Relative Binding Free Energy Calculations Applied to Protein Homology Models.Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective.Insight into the interactions between novel coumarin derivatives and human A3 adenosine receptors.The importance of hydration thermodynamics in fragment-to-lead optimization.1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.Is it the shape of the cavity, or the shape of the water in the cavity?
P2860
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P2860
Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
description
2010 nî lūn-bûn
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2010年の論文
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2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Hydration Site Thermodynamics ...... es Binding to the A2A Receptor
@en
Hydration Site Thermodynamics ...... s Binding to the A2A Receptor.
@nl
type
label
Hydration Site Thermodynamics ...... es Binding to the A2A Receptor
@en
Hydration Site Thermodynamics ...... s Binding to the A2A Receptor.
@nl
prefLabel
Hydration Site Thermodynamics ...... es Binding to the A2A Receptor
@en
Hydration Site Thermodynamics ...... s Binding to the A2A Receptor.
@nl
P2093
P2860
P356
P1476
Hydration Site Thermodynamics ...... es Binding to the A2A Receptor
@en
P2093
Christopher Higgs
Thijs Beuming
Woody Sherman
P2860
P304
P356
10.1021/ML100008S
P577
2010-05-10T00:00:00Z