Open3dqsar

Different cross-validation strategies (leave-one-out, leave-two-out, etc.) can be performed to identify the optimal number of PLS components.

The quality of any 3D-QSAR model depends heavily on the molecular alignment. Users must curate a dataset of molecules with known biological activities (e.g., IC50cap I cap C sub 50 Kicap K sub i values converted to logarithmic pIC50p cap I cap C sub 50 open3dqsar