Table 1.

Illustrating E2E machine learning: Areas of relevance to drug discovery and development with substantial data available where machine learning models have been applied.

End points modeled
Target discovery14, 15
Molecule Synthesis36, 37
Small molecule physicochemical properties80
Solubility81
Drug Induced Liver Injury82
hERG83
ADME properties82
Blood Brain Barrier penetration84
Skin Permeability85
Transporters45
Mutagenicity86
Drug Induced Liver Injury82
In vivo pharmacokinetics87
Reproductive toxicology88
Formulation89
Environmental impact90
Pharmacoeconomics / cost effectiveness analysis / policy decisions91
Clinical trial: recruiting, design, optimization, success and failure6
Manufacturing92
Counterfeit drug detection93
Post marketing surveillance adverse event prediction94
Electronic Health Records40