WideDTA: prediction of drug-target binding affinity

Abstract

Motivation: Prediction of the interaction affinity between proteins and compounds is a major challenge in the drug discovery process. WideDTA is a deep-learning based prediction model that employs chemical and biological textual sequence information to predict binding affinity. Results: WideDTA uses four text-based information sources, namely the protein sequence, ligand SMILES, protein domains and motifs, and maximum common substructure words to predict binding affinity. WideDTA outperformed one of the state of the art deep learning methods for drug-target binding affinity prediction, DeepDTA on the KIBA dataset with a statistical significance. This indicates that the word-based sequence representation adapted by WideDTA is a promising alternative to the character-based sequence representation approach in deep learning models for binding affinity prediction, such as the one used in DeepDTA. In addition, the results showed that, given the protein sequence and ligand SMILES, the inclusion of protein domain and motif information as well as ligand maximum common substructure words do not provide additional useful information for the deep learning model. Interestingly, however, using only domain and motif information to represent proteins achieved similar performance to using the full protein sequence, suggesting that important binding relevant information is contained within the protein motifs and domains.

References in corpus (3)

• TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems
• AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery
• Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity

Cited by in corpus (9)

• MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction
• Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery
• Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review
• Distance-aware Molecule Graph Attention Network for Drug-Target Binding Affinity Prediction
• Machine learning-assisted search for novel coagulants: when machine learning can be efficient even if data availability is low
• GDGRU-DTA: Predicting Drug-Target Binding Affinity Based on GNN and Double GRU
• An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention
• BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions
• Counterfactual Explanation with Multi-Agent Reinforcement Learning for Drug Target Prediction