Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery (Q35136572)

6 August 2017

title

Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery (English)

1 reference

6 August 2017

1 reference

Ross McGuire

4

0 references

Nicolas Foloppe

6

object named as

Nicolas Foloppe

1 reference

6 August 2017

Valère Lounnas

1

1 reference

6 August 2017

Tina Ritschel

2

1 reference

6 August 2017

Jan Kelder

3

1 reference

6 August 2017

Robert P Bywater

5

1 reference

6 August 2017

publication date

2 April 2013

1 reference

Computational and Structural Biotechnology Journal

6 August 2017

published in

1 reference

6 August 2017

volume

5

1 reference

6 August 2017

page(s)

e201302011

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Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design

6 August 2017

cites work

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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28 July 2018

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Comparison of sequence and structure alignments for protein domains.

28 July 2018

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A comparison of position-specific score matrices based on sequence and structure alignments

28 July 2018

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Is water structure around hydrophobic groups clathrate-like?

28 July 2018

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28 July 2018

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28 July 2018

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Human μ Opioid Receptor Models with Evaluation of the Accuracy Using the Crystal Structure of the Murine μ Opioid Receptor

28 July 2018

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Surflex-Dock: Docking benchmarks and real-world application

27 September 2018

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Limiting assumptions in structure-based design: binding entropy

27 September 2018

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GPCR agonist binding revealed by modeling and crystallography

27 September 2018

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27 September 2018

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27 September 2018

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27 September 2018

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27 September 2018

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27 September 2018

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27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Tracking G-protein-coupled receptor activation using genetically encoded infrared probes.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Structure and activation of the visual pigment rhodopsin

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

A G protein-coupled receptor at work: the rhodopsin model.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

The development of adrenal cortical hormones into drugs

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Protein-ligand binding free energy calculation by the Smooth Reaction Path Generation (SRPG) Method

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

High-affinity inhibitors of tRNA-guanine transglycosylase replacing the function of a structural water cluster

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Discovery and functional evaluation of diverse novel human CB(1) receptor ligands.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

An overview on GPCRs and drug discovery: structure-based drug design and structural biology on GPCRs

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Homology model-based virtual screening for GPCR ligands using docking and target-biased scoring.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Calculation of protein-ligand binding free energy by using a polarizable potential

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Protein contacts, inter-residue interactions and side-chain modelling.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

IRECS: a new algorithm for the selection of most probable ensembles of side-chain conformations in protein models

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Calculations of protein-ligand binding entropy of relative and overall molecular motions

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

QSCOP--SCOP quantified by structural relationships

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Thermodynamics of buried water clusters at a protein-ligand binding interface

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Structure-based drug design meets the ribosome

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Fragment-based lead discovery using X-ray crystallography.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Identifying the binding mode of a molecular scaffold.

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Pharmacophore and receptor models for neurokinin receptors

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Identification of functionally conserved residues with the use of entropy-variability plots

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

GPCRDB information system for G protein-coupled receptors

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets?

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs

27 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3962124

Free Energy Calculations on the Two Drug Binding Sites in the M2 Proton Channel

8 December 2018

1 reference

12 December 2020

Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration

1 reference

12 December 2020

Free Energy Barriers for Escape of Water Molecules from Protein Hydration Layer

1 reference

12 December 2020

Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes

1 reference

12 December 2020

THE LIFE-HISTORY OF THE FIRST CASE OF MYXOEDEMA TREATED BY THYROID EXTRACT

1 reference

12 December 2020

QSAR of conformationally flexible molecules: comparative molecular field analysis of protein-tyrosine kinase inhibitors

1 reference

12 December 2020

Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening

1 reference

12 December 2020

Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study

1 reference

12 December 2020

Solvent effects on protein association and protein folding

1 reference

12 December 2020

The effect of water displacement on binding thermodynamics: concanavalin A

1 reference

12 December 2020

Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Me

1 reference

12 December 2020

1 reference

12 December 2020

Identifiers

DOI

10.5936/CSBJ.201302011

1 reference

release_o4e7r27kord6fkosgiumlp6f3e

6 August 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/o4e7r27kord6fkosgiumlp6f3e

24 November 2022

mapped directly with Wikidata item

PMC publication ID

3962124

1 reference

6 August 2017

1 reference