From: Flame: an open source framework for model development, hosting, and usage in production environments
Modeling task | Method | Source |
---|---|---|
Structure normalization | Standardiser | [34] |
ChEMBL pipeline | [35, 36] | |
Molecular descriptors calculation | RDKit properties | [37] |
RDKit md | [37] | |
RDKit Morgan fingerprints | [37] | |
Scaling | Raw | – |
Autoscaling | [9] | |
Machine learning | RF | [9, 38] |
SVM | [9, 39] | |
PLS | [9, 40] | |
XGBOOST | [41] | |
Conformal regression | [42, 43] |