Nusantara-Ligand-DB: Comprehensive 3D Database of Indonesian Natural Products
Year: 2026
Type: dataset
Abstract: Nusantara-Ligand-DB: Comprehensive 3D Database of Indonesian Natural Products 🇮🇩 Intellectual Property Rights (HAKI) Registration: EC002026156809DOI: 10.5281/zenodo.22127902 ⚖️ License & Terms of Use This database is strictly licensed under the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0). Academic/Research Use: Free to download, share, and adapt for non-commercial scientific research, provided appropriate credit is given. Commercial Use: STRICTLY PROHIBITED without explicit prior permission and licensing agreements. Pharmaceutical companies or commercial entities wishing to utilize this database must contact the authors. Overview This repository contains a comprehensive chemoinformatics database mapping the secondary metabolites of 25,634 plant species indigenous to Indonesia. The database features 34,105 unique natural compounds curated computationally through duplicate elimination, molecular weight filtering, and Pan Assay Interference Compounds (PAINS) removal. Key Features Advanced ADMET Profiling: In-depth pharmacokinetic and toxicity predictions, including hERG (cardiotoxicity), DILI (hepatotoxicity), Ames (mutagenicity), and CYP450 enzyme inhibition probabilities. Optimized 3D Structures: Ready-to-use 3D coordinates for large-scale Structure-Based Virtual Screening (SBVS) and Computer-Aided Drug Design (CADD). admet_0.7.rar: Contains 14,115 "Safe" optimized 3D structures (threshold < 0.7). admet_0.5.rar: Contains 7,785 "Ultra-safe" optimized 3D structures (threshold < 0.5). Comprehensive Metadata: The 3D Database of Secondary Metabolites of Indonesian Biodiversity.xlsx provides complete SMILES and analytical data. Usage and Citation This data infrastructure is provided as an open-source tool to elevate Indonesian biodiversity into global bioinformatics standards. If you use this database in your research, please cite the DOI (10.5281/zenodo.22127902) and our related publications.
Author: Nugraha, Gerry
Institution: Universitas Aisyiyah Palembang
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W7204445489