Evidence map›Paper›PMID 28787041›Full record

ArticleChemical communications (Cambridge, England)2017

Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.

Daniel J Cole, Matej Janecek, Jamie E Stokes, Maxim Rossmann, John C Faver, Grahame J McKenzie, Ashok R Venkitaraman, Marko Hyvönen, David R Spring, David J Huggins and 1 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Chemical communications (Cambridge, England), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.

0numbers the graph read from it
0cells of the map it votes in
6citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

6 citing papers in PubMed.

  1. Article
  2. Review
  3. Article
  4. Article
  5. Article
  6. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

11 authors.

Daniel J ColeDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA and School of Chemistry, Newcastle University, Newcastle upon Tyne NE1 7RU, UK. daniel.cole@ncl.ac.uk.ORCID http://orcid.org/0000-0003-2933-0719
Matej JanecekMRC Cancer Unit, University of Cambridge, Hills Road, Cambridge CB2 0XZ, UK and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.ORCID http://orcid.org/0000-0003-0740-641X
Jamie E StokesDepartment of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
Maxim RossmannDepartment of Biochemistry, University of Cambridge, 80 Tennis Court Road, Old Addenbrooke's Site, Cambridge CB2 1GA, UK.ORCID http://orcid.org/0000-0001-8811-3277
John C FaverDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA.
Grahame J McKenzieMRC Cancer Unit, University of Cambridge, Hills Road, Cambridge CB2 0XZ, UK.
Ashok R VenkitaramanMRC Cancer Unit, University of Cambridge, Hills Road, Cambridge CB2 0XZ, UK.ORCID http://orcid.org/0000-0002-6876-2672
Marko HyvönenDepartment of Biochemistry, University of Cambridge, 80 Tennis Court Road, Old Addenbrooke's Site, Cambridge CB2 1GA, UK.ORCID http://orcid.org/0000-0001-8683-4070
David R SpringDepartment of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.ORCID http://orcid.org/0000-0001-7355-2824
David J HugginsMRC Cancer Unit, University of Cambridge, Hills Road, Cambridge CB2 0XZ, UK and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK and Theory of Condensed Matter Group, Cavendish Laboratory, 19 JJ Thomson Avenue, Cambridge CB3 0HE, UK.ORCID http://orcid.org/0000-0003-1579-2496
William L JorgensenDepartment of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA.ORCID http://orcid.org/0000-0002-3993-9520

Funding

Yale Clinical and Translational Science Award (U Component)UL1TR001863 · NCATS · YALE UNIVERSITY · PI John H. Krystal, LUCILA OHNO-MACHADO · 2016 to 2026
$102.9M
POTENTIAL FUNCTIONS FOR WATER PROTEIN INTERACTIONSR01GM032136 · NIGMS · YALE UNIVERSITY · PI JORGENSEN, WILLIAM L. · 1985 to 2023
$8.2M
Medical Research Council MC_UU_12022/1Medical Research Council MC_UU_12022/8Medical Research Council MR/L007266/1NCATS NIH HHS UL1 TR001863NIGMS NIH HHS R01 GM032136
6 · The paper itself

Abstract

Free energy perturbation theory, in combination with enhanced sampling of protein-ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.

Indexed as

Molecular Dynamics SimulationAurora Kinase ACell Cycle ProteinsHumansMicrotubule-Associated ProteinsModels, MolecularMolecular StructureNuclear ProteinsProtein BindingProtein Kinase InhibitorsSmall Molecule LibrariesAurora Kinase ACell Cycle ProteinsMicrotubule-Associated ProteinsNuclear ProteinsProtein Kinase InhibitorsSmall Molecule LibrariesTPX2 protein, human

Identifiers

PMID28787041
PMCPMC5591577

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.