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February 21, 2022 / Last updated : March 24, 2022 Rudy Potenzone Science

Oxygen Isotope Exchange Reaction for Untargeted LC–MS Analysis

March 22, 2022 / Last updated : March 23, 2022 Rudy Potenzone Science

Trends in coordination of rhenium organometallic complexes in the Protein Data Bank

March 22, 2022 / Last updated : March 30, 2022 Rudy Potenzone AI/ML

Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network

March 22, 2022 / Last updated : March 30, 2022 Rudy Potenzone AI/ML

Compound–protein interaction prediction by deep learning: Databases, descriptors and models

February 21, 2022 / Last updated : March 24, 2022 Rudy Potenzone Drug Discovery

Drug repurposing approaches and validation through DISNET data

January 22, 2022 / Last updated : March 23, 2022 Rudy Potenzone Drug Discovery

WikiPathways: Integrating Pathway Knowledge with Clinical Data

January 22, 2022 / Last updated : March 23, 2022 Rudy Potenzone Science

Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds

February 22, 2022 / Last updated : March 23, 2022 Rudy Potenzone Science

Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data

February 22, 2022 / Last updated : March 23, 2022 Rudy Potenzone Development

Reaction SPL-extension of a public document markup standard to chemical reactions

February 22, 2022 / Last updated : March 23, 2022 Rudy Potenzone Development

Human-Readable SMILES: Translating Cheminformatics to Chemistry

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  • About the InChI standard
    • About the InChI standard
    • Extending the InChI standard
    • Slide decks and posters
    • News archive
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  • Support our work
    • Support our work
    • About the InChI Trust
    • How to join
  • Resources
    • InChI OER
  • Getting InChI
    • Getting and using InChI
    • InChI Web Demo
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