Fig. 6

Shown is the “Common Toxicophore” from Phase (Schrödinger’s toxicophore generation module) for three typical TdP positive compounds. The Common Toxicophore is generated from alignment of all available structures that are positive for causing the effect, here TdP. An aromatic ring in orange (R13), an oxygen acceptor (A3) and a hydrophobic atom (HB in green) are identified as important features. These features are selected from a list that includes the types typically important in biological activity. The selection of the important subset of features does not represent any modeling. Rather they are the features that could be associated with TdP based on the frequency with which they occur in the data set of known torsadogenic compounds