The Nano]°[Biostructures RG is part of the Unit of Experimental Medicine and Molecular within the Institute for Obesity Research at Tecnológico de Monterrey. This site showcases the compuatational projects and tools developed by our group for data-driven molecular discovery for metabolic disorders.

Our logo reflects molecular organization and connectivity within chemical space.

Projects

CHAMANP — Curation and Hierarchical Analysis for Molecular Annotation of Natural Products. install

DOI: 10.5281/zenodo.20337903

HARMONSMILE — Harmonize SMILES Strings for Cheminformatics and Machine Learning. install

DOI: 10.5281/zenodo.20330338

HDDFLYZER — Traceable, reproducible molecular descriptor-space workflows for CLI and Python. install

DOI: 10.5281/zenodo.20707295

MELITE — Benchmarking Suite for Binary Classification with Repeated Stratified Cross-Validation. install

DOI: 10.5281/zenodo.20382752

MOLRAPTOR — A Pipeline for Fetching, Curating, and Encoding Molecular Datasets into ML-ready Fingerprints. install

DOI: 10.5281/zenodo.20434420

Online Services

• LigandHub — Web-based ligand preparation and docking output recovery platform.

• ChemVault — Streamlit-app for building, curating, and exporting molecular chemical datasets.

Tutorials

• NumPy Tutorial — An introductory tutorial to NumPy covering linear algebra, testing, and debugging code in Python.
• Cheminformatics Tutorial — An introductory tutorial to Cheminformatics tools with excercises.
• AutoDock Tutorial — An introductory tutorial to AutoDock Vina covering the basics of molecular docking and result analysis.

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Research Profiles

Website | ORCiD | GitHub | GoogleScholar