Triple Generative Self-Supervised Learning Method for Molecular Property Prediction.

Molecular property prediction is an important task in drug discovery, and with help of self-supervised learning methods, the performance of molecular property prediction could be improved by utilizing large-scale unlabeled dataset. In this paper, we propose a triple generative self-supervised learning method for molecular property prediction, called TGSS. Three encoders including a bi-directional long short-term memory recurrent neural network (BiLSTM), a Transformer, and a graph attention network (GAT) are used in pre-training the model using molecular sequence and graph structure data to extract molecular features. The variational auto encoder (VAE) is used for reconstructing features from the three models. In the downstream task, in order to balance the information between different molecular features, a feature fusion module is added to assign different weights to each feature. In addition, to improve the interpretability of the model, atomic similarity heat maps were introduced to demonstrate the effectiveness and rationality of molecular feature extraction. We demonstrate the accuracy of the proposed method on chemical and biological benchmark datasets by comparative experiments.

SubMDTA: drug target affinity prediction based on substructure extraction and multi-scale features.

BACKGROUND: Drug-target affinity (DTA) prediction is a critical step in the field of drug discovery. In recent years, deep learning-based methods have emerged for DTA prediction. In order to solve the problem of fusion of substructure information of drug molecular graphs and utilize multi-scale information of protein, a self-supervised pre-training model based on substructure extraction and multi-scale features is proposed in this paper. RESULTS: For drug molecules, the model obtains substructure information through the method of probability matrix, and the contrastive learning method is implemented on the graph-level representation and subgraph-level representation to pre-train the graph encoder for downstream tasks. For targets, a BiLSTM method that integrates multi-scale features is used to capture long-distance relationships in the amino acid sequence. The experimental results showed that our model achieved better performance for DTA prediction. CONCLUSIONS: The proposed model improves the performance of the DTA prediction, which provides a novel strategy based on substructure extraction and multi-scale features.

Drug-target binding affinity prediction using message passing neural network and self supervised learning.

BACKGROUND: Drug-target binding affinity (DTA) prediction is important for the rapid development of drug discovery. Compared to traditional methods, deep learning methods provide a new way for DTA prediction to achieve good performance without much knowledge of the biochemical background. However, there are still room for improvement in DTA prediction: (1) only focusing on the information of the atom leads to an incomplete representation of the molecular graph; (2) the self-supervised learning method could be introduced for protein representation. RESULTS: In this paper, a DTA prediction model using the deep learning method is proposed, which uses an undirected-CMPNN for molecular embedding and combines CPCProt and MLM models for protein embedding. An attention mechanism is introduced to discover the important part of the protein sequence. The proposed method is evaluated on the datasets Ki and Davis, and the model outperformed other deep learning methods. CONCLUSIONS: The proposed model improves the performance of the DTA prediction, which provides a novel strategy for deep learning-based virtual screening methods.

Molecular Property Prediction by Combining LSTM and GAT.

Molecular property prediction is an important direction in computer-aided drug design. In this paper, to fully explore the information from SMILE stings and graph data of molecules, we combined the SALSTM and GAT methods in order to mine the feature information of molecules from sequences and graphs. The embedding atoms are obtained through SALSTM, firstly using SMILES strings, and they are combined with graph node features and fed into the GAT to extract the global molecular representation. At the same time, data augmentation is added to enlarge the training dataset and improve the performance of the model. Finally, to enhance the interpretability of the model, the attention layers of both models are fused together to highlight the key atoms. Comparison with other graph-based and sequence-based methods, for multiple datasets, shows that our method can achieve high prediction accuracy with good generalizability.