Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents

  1. Joshua E. Hochuli
  2. Sankalp Jain
  3. Cleber Melo-Filho
  4. Zoe L. Sessions
  5. Tesia Bobrowski
  6. Jun Choe
  7. Johnny Zheng
  8. Richard Eastman
  9. Daniel C. Talley
  10. Ganesha Rai
  11. Anton Simeonov
  12. Alexander Tropsha
  13. Eugene N. Muratov
  14. Bolormaa Baljinnyam
  15. Alexey V. Zakharov

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Abstract

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  1. Version published to 10.1021/acsptsci.2c00049
  2. ScreenIT

    SciScore for 10.1101/2022.03.15.484484: (What is this?)

    Please note, not all rigor criteria are appropriate for all manuscripts.

    Table 1: Rigor

    NIH rigor criteria are not applicable to paper type.

    Table 2: Resources

    Experimental Models: Cell Lines
    SentencesResources
    In parallel, the compounds were tested in a cytotoxicity counterscreen against the A549-ACE2 cell line.
    A549-ACE2
    suggested: None
    Software and Algorithms
    SentencesResources
    Computational: Data Curation: UNC protocol: All chemical structures and correspondent activity information were analyzed and prepared according to data curation protocols proposed by Fourches et al.34–36 All steps of data curation were performed in KNIME37 integrated with ChemAxon Standardizer38.
    ChemAxon
    suggested: (ChemAxon, RRID:SCR_004111)
    Six of these (RDKit whole-molecule descriptors, Morgan fingerprint, HashedAtomPairFingerprint, HashedTopologicalTorsionFingerprint, and MACCS Keys) were generated using the RDKit41 Python package.
    Python
    suggested: (IPython, RRID:SCR_001658)
    In this study, the generation of LBP models, their subsequent refinement, and VS were performed with LigandScout 4.4 Advanced, available by Inte:Ligand GmbH.
    LigandScout
    suggested: (LigandScout, RRID:SCR_014889)

    Results from OddPub: We did not detect open data. We also did not detect open code. Researchers are encouraged to share open data when possible (see Nature blog).

    Results from LimitationRecognizer: An explicit section about the limitations of the techniques employed in this study was not found. We encourage authors to address study limitations.

    Results from TrialIdentifier: No clinical trial numbers were referenced.

    Results from Barzooka: We did not find any issues relating to the usage of bar graphs.

    Results from JetFighter: We did not find any issues relating to colormaps.

    Results from rtransparent:
    • Thank you for including a conflict of interest statement. Authors are encouraged to include this statement when submitting to a journal.
    • Thank you for including a funding statement. Authors are encouraged to include this statement when submitting to a journal.
    • No protocol registration statement was detected.

    Results from scite Reference Check: We found no unreliable references.

    About SciScore

    SciScore is an automated tool that is designed to assist expert reviewers by finding and presenting formulaic information scattered throughout a paper in a standard, easy to digest format. SciScore checks for the presence and correctness of RRIDs (research resource identifiers), and for rigor criteria such as sex and investigator blinding. For details on the theoretical underpinning of rigor criteria and the tools shown here, including references cited, please follow this link.

  3. Version published to 10.1101/2022.03.15.484484 on bioRxiv