Noribogaine CNS Drug Design Analysis

This dataset contains all supporting materials associated with the study titled “Navigating the CNS Efficacy–Cardiotoxicity Trade-off: Noribogaine versus Established Therapies for Opioid Withdrawal”, submitted to CNS Drugs. It includes the full R script used to perform an integrated cheminformatics and pharmacological analysis comparing noribogaine with four established opioid withdrawal therapies (ibogaine, methadone, buprenorphine, and clonidine). The analysis pipeline implements central nervous system (CNS) multi-parameter optimization (MPO) scoring, predicted hERG liability modeling, Monte Carlo uncertainty propagation, principal component analysis (PCA), and polypharmacological targetome prediction with network visualization.
The repository provides all input files (including curated canonical SMILES and molecular descriptor data), the main R script with detailed annotations, and all key output files used to generate the figures and tables presented in the manuscript. Supplementary materials referenced in the study (Tables S1–S3) are also included, along with a README file that contains instructions for reproducing the full analysis. All data are derived from publicly available sources such as PubChem, ChEMBL, and SwissTargetPrediction, and all analyses were conducted using open-source R packages.
This resource is shared under a Creative Commons Attribution 4.0 International (CC BY 4.0) license to support open science, reproducibility, and reuse by researchers in the fields of CNS drug discovery, pharmacoinformatics, and translational neuroscience.