KNU-DTI: KNowledge United Drug-Target Interaction prediction

Abstract

We developed the KNowledge Uniting DTI model (KNU-DTI), which retrieves structural information and unites them. Protein structural properties were obtained using structural property sequence (SPS). Extended-connectivity fingerprint (ECFP) was used to estimate the structure-activity relationship in molecules. Including these two features, a total of five latent vectors were derived from protein and molecule via various neural networks and integrated by elemental-wise addition to predict binding interactions or affinity. Using four test concepts to evaluate the model, we show that the model outperforms recently published competitors. Finally, a case study indicated that our model has a competitive edge over existing docking simulations in some cases.