(Q90331962)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30023478%20AND%20SRC:MED&resulttype=core&format=json

12 April 2020

title

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation (English)

1 reference

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12 April 2020

15

Adriaan P IJzerman

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12 April 2020

author name string

Eelke B Lenselink

1

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12 April 2020

Julien Louvel

2

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12 April 2020

Anna F Forti

3

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12 April 2020

Jacobus P D van Veldhoven

4

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12 April 2020

Henk de Vries

5

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12 April 2020

Thea Mulder-Krieger

6

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12 April 2020

Fiona M McRobb

7

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12 April 2020

Ana Negri

8

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12 April 2020

Joseph Goose

9

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12 April 2020

Robert Abel

10

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12 April 2020

Herman W T van Vlijmen

11

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12 April 2020

Lingle Wang

12

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12 April 2020

Edward Harder

13

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12 April 2020

Woody Sherman

14

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12 April 2020

Thijs Beuming

16

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12 April 2020

publication date

30 August 2016

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12 April 2020

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12 April 2020

volume

1

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12 April 2020

issue

2

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12 April 2020

page(s)

293-304

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Structure-antiviral activity relationship in the series of pyrimidine and purine N-[2-(2-phosphonomethoxy)ethyl] nucleotide analogues. 1. Derivatives substituted at the carbon atoms of the base

12 April 2020

cites work

1 reference

12 December 2020

The Protein Data Bank

1 reference

12 December 2020

Crystal structure of rhodopsin: A G protein-coupled receptor

1 reference

12 December 2020

2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic glucose production induced via agonism of the A(2B) receptor

1 reference

12 December 2020

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

12 December 2020

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

1 reference

12 December 2020

Replica exchange with solute tempering: a method for sampling biological systems in explicit water

1 reference

12 December 2020

2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacological characterization

1 reference

12 December 2020

Probing a model of a GPCR/ligand complex in an explicit membrane environment: the human cholecystokinin-1 receptor.

1 reference

12 December 2020

OPM: orientations of proteins in membranes database

1 reference

12 December 2020

How many drug targets are there?

1 reference

12 December 2020

Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding

1 reference

12 December 2020

Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

1 reference

12 December 2020

Very fast prediction and rationalization of pKa values for protein-ligand complexes

1 reference

12 December 2020

Orally bioavailable isothioureas block function of the chemokine receptor CXCR4 in vitro and in vivo

1 reference

12 December 2020

Efficient drug lead discovery and optimization

1 reference

12 December 2020

Healthy skepticism: assessing realistic model performance

1 reference

12 December 2020

A role for a specific cholesterol interaction in stabilizing the Apo configuration of the human A(2A) adenosine receptor

1 reference

12 December 2020

How to improve R&D productivity: the pharmaceutical industry's grand challenge

1 reference

12 December 2020

Virtual screening: an endless staircase?

1 reference

12 December 2020

Molybdenum-Mediated Carbonylation of Aryl Halides with Nucleophiles Using Microwave Irradiation

1 reference

12 December 2020

Replica exchange with solute scaling: a more efficient version of replica exchange with solute tempering (REST2).

1 reference

12 December 2020

Efficient discovery of potent anti-HIV agents targeting the Tyr181Cys variant of HIV reverse transcriptase

1 reference

12 December 2020

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations

1 reference

12 December 2020

Structure of the Adenosine A2A Receptor in Complex with ZM241385 and the Xanthines XAC and Caffeine

1 reference

12 December 2020

Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

1 reference

12 December 2020

On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities

1 reference

12 December 2020

The experimental uncertainty of heterogeneous public K(i) data.

1 reference

12 December 2020

Structure-function of the G protein-coupled receptor superfamily

1 reference

12 December 2020

Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents

1 reference

12 December 2020

Molecular signatures of G-protein-coupled receptors

1 reference

12 December 2020

Biophysical Fragment Screening of the β 1 -Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design

1 reference

12 December 2020

Funnel metadynamics as accurate binding free-energy method

1 reference

12 December 2020

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

1 reference

12 December 2020

Novel adenosine A(2A) receptor ligands: a synthetic, functional and computational investigation of selected literature adenosine A(2A) receptor antagonists for extending into extracellular space

1 reference

12 December 2020

Synthesis and biological evaluation of metabolites of 2-n-butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine (ST1535), a potent antagonist of the A2A adenosine receptor for the treatment of Parkinson's disease.

1 reference

12 December 2020

Structure of the human glucagon class B G-protein-coupled receptor

1 reference

12 December 2020

Structure of class B GPCR corticotropin-releasing factor receptor 1

1 reference

12 December 2020

Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor

1 reference

12 December 2020

Design, synthesis, and biological evaluation of 14-heteroaromatic-substituted naltrexone derivatives: pharmacological profile switch from mu opioid receptor selectivity to mu/kappa opioid receptor dual selectivity

1 reference

12 December 2020

Structure-based and fragment-based GPCR drug discovery

1 reference

12 December 2020

A yeast screening method to decipher the interaction between the adenosine A2B receptor and the C-terminus of different G protein α-subunits

1 reference

12 December 2020

Structure of a class C GPCR metabotropic glutamate receptor 1 bound to an allosteric modulator

1 reference

12 December 2020

Comparative assessment of scoring functions on an updated benchmark: 2. Evaluation methods and general results

1 reference

12 December 2020

Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors

1 reference

12 December 2020

Selecting an optimal number of binding site waters to improve virtual screening enrichments against the adenosine A2A receptor.

1 reference

12 December 2020

Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor

1 reference

12 December 2020

Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain

1 reference

12 December 2020

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

1 reference

12 December 2020

Docking and free energy perturbation studies of ligand binding in the kappa opioid receptor

1 reference

12 December 2020

Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field

1 reference

12 December 2020

Free energy calculations of A2A adenosine receptor mutation effects on agonist binding

1 reference

12 December 2020

Docking and Virtual Screening Strategies for GPCR Drug Discovery

1 reference

12 December 2020

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

1 reference

12 December 2020

Practical Aspects of Free-Energy Calculations: A Review

1 reference

12 December 2020

Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

1 reference

12 December 2020

Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors

1 reference

12 December 2020

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

1 reference

12 December 2020

Practically Efficient and Robust Free Energy Calculations: Double-Integration Orthogonal Space Tempering.

1 reference

12 December 2020

Molecular Basis of Ligand Dissociation from the Adenosine A2A Receptor.

1 reference

12 December 2020

Extra-helical binding site of a glucagon receptor antagonist

1 reference

12 December 2020

Identifiers

DOI

10.1021/ACSOMEGA.6B00086

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:30023478%20AND%20SRC:MED&resulttype=core&format=json

12 April 2020

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12 April 2020

PubMed publication ID

30023478

1 reference