Scientific Applications

InChI isotopologue and isotopomer specifications

IUPAC International Chemical Identifier (InChI)-related education and training materials through InChI Open Education Resource (OER)

Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Predictions

Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence

GenSMILES: An enhanced validity conscious representation for inverse design of molecules

Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication

Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures

Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios

Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives

GC-EI-MS datasets of trimethylsilyl (TMS) and tert-butyl dimethyl silyl (TBDMS) derivatives for development of machine learning-based compound identification approaches

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)

Convolutional neural networks (CNNs): concepts and applications in pharmacogenomicsConvolutional neural networks (CNNs): concepts and applications in pharmacogenomics

Using deep neural networks to explore chemical space

De Novo Molecular Design with Chemical Language Models

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.

InChI Tag: Scientific Applications

InChI isotopologue and isotopomer specifications

IUPAC International Chemical Identifier (InChI)-related education and training materials through InChI Open Education Resource (OER)

Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Predictions

Test (All Tags)

Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence

GenSMILES: An enhanced validity conscious representation for inverse design of molecules

Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication

Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures

Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios

Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives

GC-EI-MS datasets of trimethylsilyl (TMS) and tert-butyl dimethyl silyl (TBDMS) derivatives for development of machine learning-based compound identification approaches

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)

Convolutional neural networks (CNNs): concepts and applications in pharmacogenomicsConvolutional neural networks (CNNs): concepts and applications in pharmacogenomics

Using deep neural networks to explore chemical space

De Novo Molecular Design with Chemical Language Models

Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.