What this tool does

Estimates the drug-likeness of molecules, based on eight commonly used molecular properties, and reports a score between 0 (all properties unfavourable) to 1 (all properties favourable). Two possible methods to weight the features are available (QED_w,mo, QED_w,max), as well as an option to leave features unweighted (QED_w,u).

The eight properties used are: molecular weight (MW), octanol–water partition coefficient (ALOGP), number of hydrogen bond donors (HBDs), number of hydrogen bond acceptors (HBAs), molecular polar surface area (PSA), number of rotatable bonds (ROTBs), number of aromatic rings (AROMs) and number of structural alerts (ALERTS).

Hint

All invalid, blank and comment lines are skipped when performing computations. The number of skipped lines is displayed in the resulting history item. The method refers to a set of weights that can be applied to the features. These are derived in the original paper describing QED.

• QED_w,max using the set of weights that give maximal information content
• QED_w,mo using the mean weights of the optimal 1,000 weight combinations that give the highest information content
• QED_w,u with all weights as unity i.e. unweighted.

Input

Output

A table listing the values of the eight features, the QED score, the name of the molecule, and the number of Lipinski rules which the molecule obeys.