Fit and validate machine-learning scoring functions

1) Choose machine learning algorithm

ML model


2) Choose datasets *

Training data From DDB From file (.zip, help)
Test data From DDB From file (.zip, help)


3) Select descriptor types *

NNSCORE LIGSCORE DPOCKET RFSCORE
SMINA AUTODOCK41 PADEL ECFP
REPAST RETEST DSX* GOLD
CYSCORE XSCORE AFFISCORE CHEMGAUSS

*The last six descriptor types are disabled due to licensing restrictions.

4) Apply descriptors filter

Filter file From DDB From file (.csv, help)


5) Prediction results and files

Email results to * Make data public? Yes, share the knowledge
Save in DDB under name Description