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@dhruvss dhruvss released this 19 May 17:21
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TBIv1.0.0
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v1.0.0 — ChemRxiv Submission Release

This release archives the version of the project repository associated with the initial ChemRxiv submission of:

In Silico Evaluation of Haloalkylated Human 18 kDa Translocator Protein PET Tracer Candidates for Traumatic Brain Injury Neuroinflammation

This release is intended to provide a stable, reproducible snapshot of the code, processed data, supplementary tables, figures, receptor-preparation notes, and documentation supporting the submitted preprint.

Contents

  • Source code for analogue enumeration, physicochemical screening, CNS-MPO scoring, docking-score processing, PBPK aggregation, and PET kinetic analysis.
  • AlphaFold/UniProt-derived human TSPO receptor preparation notes and files.
  • PubChem-derived reference tracer conformations and prepared ligand inputs.
  • Fine-docking outputs for final lead candidates using a 14 × 14 × 14 grid and AutoDock Vina exhaustiveness 32.
  • Error-correction logs and recomputed outputs documenting excluded Round 3 candidates.
  • Final manuscript PDF and graphical abstract.
  • Processed supplementary CSV tables:
    • Supplementary Table S1: Full enumerated analogue library.
    • Supplementary Table S2: Lead-candidate quality-control and exclusion table.
    • Supplementary Table S3: Final PBPK-screened 17 lead candidates plus AC-5216 reference.

Study Scope

This repository supports a fully computational study. The proposed TSPO PET tracer candidates should be interpreted as computationally prioritized analogues, not experimentally validated radiotracers.

No radiosynthesis, radiolabeling, in vitro TSPO binding assay, autoradiography, animal PET imaging, or clinical validation has been performed. Experimental validation is required before any biological or translational conclusions can be made.

Reproducibility Notes

The repository includes processed data and analysis scripts sufficient to audit the major computational workflow:

  1. Reference TSPO tracer benchmarking.
  2. AC-5216/emapunil scaffold selection.
  3. Haloalkylated analogue enumeration.
  4. CNS-MPO and physicochemical filtering.
  5. Docking-based prioritization.
  6. PBPK-derived candidate ranking.
  7. Logan graphical analysis of simulated time–activity curves.

Some scripts may require local path adjustment depending on the user’s computing environment.

Release Immutability

Release immutability has been enabled for this repository. This release is intended to serve as a fixed archival snapshot corresponding to the ChemRxiv-submitted version of the project.

Future changes, corrections, or journal-revision updates should be made in subsequent releases rather than modifying this release.

Citation

A ChemRxiv DOI will be added to the repository documentation after moderation and posting.

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