Scientific Applications

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

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

AI/ML Science

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

AI/ML AI/ML

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

AI/ML AI/ML

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

AI/ML Reactions AI/ML

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

Drug Discovery Drug Design

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

AI/ML AI/ML

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

Scientific Applications Science

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

Data Extraction Drug Design molecular representation Publication Drug Design Science

Using deep neural networks to explore chemical space

Drug Design Drug Discovery Drug Design Science

De Novo Molecular Design with Chemical Language Models

AI/ML Cheminformatics Drug Design InChI Applications InChI Overview molecular representation Search Slide Deck toxicology Drug Design

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

Cheminformatics Extended Tautomers InChI Development InChI Overview molecular representation Publication InChI Extension InChI Extension

InChI Tag: Scientific Applications

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.