Journal of chemical information and modeling
Jan 29, 2025
Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing met...
Journal of chemical information and modeling
Jan 28, 2025
Identification of potential drug-target interactions (DTIs) is a crucial step in drug discovery and repurposing. Although deep learning effectively deciphers DTIs, most deep learning-based methods represent drug features from only a single perspectiv...
Current opinion in structural biology
Jan 28, 2025
Recent progress and development of artificial intelligence and machine learning (AI/ML) techniques have enabled addressing complex biomolecular problems. AI/ML models learn the underlying distribution of data they are trained on and when exposed to n...
Structures of many large biomolecular assemblies are now being determined using integrative approaches. In these approaches, information derived from multiple experimental and computational methods is combined to compute three-dimensional structures ...
Computational target identification plays a pivotal role in the drug development process. With the significant advancements of deep learning methods for protein structure prediction, the structural coverage of human proteome has increased substantial...
Journal of chemical information and modeling
Jan 27, 2025
The drug discovery process can be significantly accelerated by using deep learning methods to suggest molecules with druglike features and, more importantly, that are good candidates to bind specific proteins of interest. We present a novel deep lear...
The "similarity of dissimilarities" is an emerging paradigm in biomedical science with significant implications for protein function prediction, machine learning (ML), and personalized medicine. In protein function prediction, recognizing dissimilari...
Template-based modelling, also known as homology modelling, is a powerful approach to predict the structure of a protein from its amino acid sequence. The approach requires one to identify a sequence similarity between the query sequence and that of ...
International journal of molecular sciences
Jan 23, 2025
Phosphorylation is one of the most common protein post-translational modifications. The identification of phosphorylation sites serves as the cornerstone for protein-phosphorylation-related research. This paper proposes a protein-phosphorylation site...
Current opinion in structural biology
Jan 22, 2025
Proteome-scale interaction prediction is essential for understanding protein functions and disease mechanisms. Traditional experimental methods are often limited by scale and complexity, driving the need for computational approaches. Deep learning ha...
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