This repository has been archived by the owner on Jan 29, 2025. It is now read-only.

Files

.github
.gitignore
1st set Prediction based on classification model.xlsx
2D PCA for 1st set model.csv
2nd set Prediction based on classification model.xlsx
Analog screening compounds.xlsx
Dataset file for 1st model.zip
Dataset file for 2nd Model.zip
Hyperparameter optimization for Gradient Boost model for 1st round modeling.knwf
Hyperparameter optimization for Gradient Boost model for 2nd round modeling.knwf
Hyperparameter optimization for Random forest model for 1st round modeling.knwf
Hyperparameter optimization for Random forest model for 2nd round modeling.knwf
Hyperparameter optimization for XGBoost model for 1st round modeling.knwf
Hyperparameter optimization for XGBoost model for 2nd round modeling.knwf
LICENSE
NSP14 1st round of screening against Genesis library.knwf
NSP14 2nd round modeling + Sytravon screening + Enamine screening.knwf
README.md
Selected 78 Enamine compounds for order.xlsx
Substructure-search results on left hand side modification.xlsx
Substructure-search results on right hand side modification.xlsx
all dataset molecules for 1st model.zip
all dataset molecules for second model.zip

Selected 78 Enamine compounds for order.xlsx