HERG binding prediction quality: q-HERG model vs. experiments

Quantum Pharmaceuticals has recently completed development of its in-house HERG-protein binding model. Since there is no 3D structure of HERG-protein available, the calculations envolved a number of fits and model assumptions.

To see whether our data is notoverfitted, we compared the errors inour calculations with experimentaluncertanty of binding affinities for the same set of molecules. The graph on the left shows two sets of points: q-HERG model vs. experiment (red squares) and pIC50 values for the same molecules taken from different sources (green triangles, see our How good are biological experiments? HERG binding data analysis post for more details).

The two distributions are roughly of the same width, which, in a way, provides a sanity check for our HERG model.