Fig. 8
From: Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
Inspection of a ComENet failure case of early retrieval of bioactive-like conformations for the JA4 ligand in the 6ma1 complex. AÂ Actual ARMSDbio compared to ComENet prediction. BÂ ARMSDbio compared to the Sage energy. CÂ ARMSDbio compared to the TFD to the MCS of the closest molecule in training set. DÂ Comparison between the ComENet predictions of the generated conformers of the test molecule and the predictions of generated conformers of the closest molecule based on matching conformers using torsion angles of their MCS. EÂ Overlay between the bioactive pose of the JA4 ligand in the 6ma1 complex (green) and closest ligand J9V binding the same protein pocket in the 6ma5 complex (cyan)