AI-Based Scoring Functions Construction

Example files
Protein file Actives file Decoys file Test file Result data Result view

Job name
Protein file (.pdb)
Actives file (.mol2/.sdf)
Decoys file (.mol2/.sdf)
Test file (.mol2/.sdf)
ML algorithms
Hyperparameter (optional)
Optimization times (optional)
Choose protein file...
Choose active file...
Choose decoys file...
Choose test file...
Random Forest Hyperparameter
Warning:improper parameter settings can cause errors !
Name Default Range Setting
Min Max Opt
n_estimators 100 int
max_depth None int
max_features auto ['sqrt','log2']
criterion gini ['gini','entropy']
Support Vector Machine Hyperparameter
Warning:improper parameter settings can cause errors !
Name Default Range Setting
Min Max Opt
C 1.0 float
gamma scale float
kernel rbf string
eXtreme Gradient Boosting Hyperparameter
Warning:improper parameter settings can cause errors !
Name Default Range Setting
Min Max Opt
learning_rate 0.3 [0,1]
gamma 0 [0,∞)
max_depth 6 [0,∞)
min_child_weight 1 [0,∞)
subsample 1 (0,1]
colsample_bytree 1 (0,1]
scale_pos_weight 1 (0,∞)
seed 0 [0,∞)
reg_lambda 0 [0,∞)
n_estimators 100 [1,∞)