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Table 1 Comparison of analyzed synthetic accessibility scores

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