From: Critical assessment of synthetic accessibility scores in computer-assisted synthesis planning
SAscore | SCScore | RAscore | SYBA | |
---|---|---|---|---|
Molecule representation | Pipeline Pilot ECFP4 / RDKit Morgan FP radius 2 | RDKit Morgan FP radius 2 | RDKit Morgan FP radius 2 | RDKit Morgan FP radius 2 |
Training dataset | Molecules from PubChem | Reactions from Reaxys | Molecules from ChEMBL | Molecules from ZINC15 |
Infeasible training molecules generation | No | No | AiZynthFinder verification | Using Nonpher |
Model | Fragment contributions | Neural network | Neural network and GBM | Naïve Bayes |