Molecular representations in AI-driven drug discovery: a review and practical guide.
Laurianne DavidAmol ThakkarRocío MercadoOla EngkvistPublished in: J. Cheminformatics (2020)
Keyphrases
- drug discovery
- virtual screening
- pharmaceutical industry
- drug design
- chemical compounds
- artificial intelligence
- expert systems
- early stage
- systems biology
- biological systems
- scientific data
- quantitative structure activity
- data mining
- real world
- high dimensional
- database systems
- information retrieval
- data mining tools
- data sets
- machine learning