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The greatest challenge for healthcare in drug repositioning and discovery is identifying interactions between known drugs and targets. Experimental methods can reveal some drug-target interactions (DTI) but identifying all of them is an expensive and time-consuming endeavor. Machine learning-based algorithms currently cover the DTI prediction problem as a binary classification problem. However, the performance of the DTI prediction is negatively impacted by the lack of experimentally validated negative samples due to an imbalanced class distribution. Hence recasting the DTI prediction task as a regression problem may be one way to solve this problem. This paper proposes a novel convolutional neural network with an attention-based bidirectional long short-term memory (CNN-AttBiLSTM), a new deep-learning hybrid model for predicting drug-target binding affinities. Secondly, it can be arduous and time-intensive to tune the hyperparameters of a CNN-AttBiLSTM hybrid model to augment its performance. To tackle this issue, we suggested a Memetic Particle Swarm Optimization (MPSOA) algorithm, for ascertaining the best settings for the proposed model. According to experimental results, the suggested MPSOA-based CNN- Att-BiLSTM model outperforms baseline techniques with a 0.90 concordance index and 0.228 mean square error in DAVIS dataset, and 0.97 concordance index and 0.010 mean square error in the KIBA dataset. [ABSTRACT FROM AUTHOR]

Predicting the interaction affinity between drugs and target proteins is crucial for rapid and accurate drug discovery and repositioning. Therefore, more accurate prediction of DTA has become a key area of research in the field of drug discovery and drug repositioning. However, traditional experimental methods have disadvantages such as long operation cycles, high manpower requirements, and high economic costs, making it difficult to predict specific interactions between drugs and target proteins quickly and accurately. Some methods mainly use the SMILES sequence of drugs and the primary structure of proteins as inputs, ignoring the graph information such as bond encoding, degree centrality encoding, spatial encoding of drug molecule graphs, and the structural information of proteins such as secondary structure and accessible surface area. Moreover, previous methods were based on protein sequences to learn feature representations, neglecting the completeness of information. To address the completeness of drug and protein structure information, we propose a Transformer graph-based early fusion research approach for drug-target affinity prediction (GEFormerDTA). Our method reduces prediction errors caused by insufficient feature learning. Experimental results on Davis and KIBA datasets showed a better prediction of drugtarget affinity than existing affinity prediction methods. [ABSTRACT FROM AUTHOR]