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ncats · Jan 29, 2025 · 462be4b · 462be4b
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diff --git a/1st set Prediction based on classification model.xlsx b/1st set Prediction based on classification model.xlsx
diff --git a/2D PCA for 1st set model.csv b/2D PCA for 1st set model.csv
diff --git a/2nd set Prediction based on classification model.xlsx b/2nd set Prediction based on classification model.xlsx
diff --git a/Analog screening compounds.xlsx b/Analog screening compounds.xlsx
diff --git a/Dataset file for 1st model.zip b/Dataset file for 1st model.zip
diff --git a/Dataset file for 2nd Model.zip b/Dataset file for 2nd Model.zip
diff --git a/Hyperparameter optimization for Gradient Boost model for 1st round modeling.knwf b/Hyperparameter optimization for Gradient Boost model for 1st round modeling.knwf
diff --git a/Hyperparameter optimization for Gradient Boost model for 2nd round modeling.knwf b/Hyperparameter optimization for Gradient Boost model for 2nd round modeling.knwf
diff --git a/Hyperparameter optimization for Random forest model for 1st round modeling.knwf b/Hyperparameter optimization for Random forest model for 1st round modeling.knwf
diff --git a/Hyperparameter optimization for Random forest model for 2nd round modeling.knwf b/Hyperparameter optimization for Random forest model for 2nd round modeling.knwf
diff --git a/Hyperparameter optimization for XGBoost model for 1st round modeling.knwf b/Hyperparameter optimization for XGBoost model for 1st round modeling.knwf
diff --git a/Hyperparameter optimization for XGBoost model for 2nd round modeling.knwf b/Hyperparameter optimization for XGBoost model for 2nd round modeling.knwf
diff --git a/NSP14 1st round of screening against Genesis library.knwf b/NSP14 1st round of screening against Genesis library.knwf
diff --git a/NSP14 2nd round modeling + Sytravon screening + Enamine screening.knwf b/NSP14 2nd round modeling + Sytravon screening + Enamine screening.knwf
diff --git a/Selected 78 Enamine compounds for order.xlsx b/Selected 78 Enamine compounds for order.xlsx
diff --git a/Substructure-search results on left hand side modification.xlsx b/Substructure-search results on left hand side modification.xlsx
diff --git a/Substructure-search results on right hand side modification.xlsx b/Substructure-search results on right hand side modification.xlsx
diff --git a/all dataset molecules for 1st model.zip b/all dataset molecules for 1st model.zip
diff --git a/all dataset molecules for second model.zip b/all dataset molecules for second model.zip