SWAN-MPO machine-readable supplementary tables

Article title:
SWAN-MPO: A Target-Calibrated Multi-Parameter Optimization Framework for Natural-Product Scaffold Triage in Oncology

Journal:
Journal of Computer-Aided Molecular Design

Author:
Saanvii Senthilkumar

Affiliation:
Independent Researcher, Frisco, TX, USA

Corresponding author:
saanviisenthilkumar@gmail.com


PACKAGE CONTENTS

This archive contains the machine-readable CSV files corresponding to Supplementary Tables S1-S23 described in Online Resource 1. The files provide the underlying manifests, docking records, calibration outputs, SWAN-MPO scores, sensitivity analyses, external benchmark results, chemical-space analyses, and parameter definitions used in the study.

Table-specific descriptions, analysis context, and interpretation are provided in Online Resource 1. File names correspond directly to the Supplementary Table numbering used there.


TABLE INDEX

Supplementary Tables S1-S3
Internal and expanded compound manifests and expanded-library docking deployment.

Supplementary Tables S4-S10
Retrospective benchmark manifests, target/PDB definitions, redocking and calibration outputs, internal docking audits, final SWAN-MPO scores, node diagnostics, and rank-agreement analyses.

Supplementary Tables S11-S14
External benchmarking outputs, including the broad ChEMBL benchmark, ChEMBL activity/status and domain-contribution analyses, and descriptor-compatible MPO and drug-likeness comparisons.

Supplementary Tables S15-S16
Curated retrospective benchmark scores and curated-liability ablation results.

Supplementary Tables S17-S19
Ligand-efficiency, strict-top-pose, and Monte Carlo weight-sensitivity analyses.

Supplementary Tables S20-S22
Retrospective PCA, binding-saturation diagnostics, and COCONUT property-space analyses.

Supplementary Table S23
Descriptor-transformation, missing-value, and aggregation parameter dictionary.


INTEGRITY

Supplementary_Table_File_Manifest.csv lists the filename, row count, column count, and SHA-256 checksum for every table CSV included in this archive. Manifest entries are ordered by Supplementary Table number.
