Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference
Jul 1, 2024
Characterizing geometric and topological properties of protein structures encompassing surface pockets, interior cavities, and cross channels is important for understanding their functions. Our knowledge of protein structures has been greatly advance...
Protein science : a publication of the Protein Society
Jul 1, 2024
Knotted proteins, although scarce, are crucial structural components of certain protein families, and their roles continue to be a topic of intense research. Capitalizing on the vast collection of protein structure predictions offered by AlphaFold (A...
UNLABELLED: Automated protein function prediction is a crucial and widely studied problem in bioinformatics. Computationally, protein function is a multilabel classification problem where only positive samples are defined and there is a large number ...
MOTIVATION: Predicting protein-ligand binding affinity is crucial in new drug discovery and development. However, most existing models rely on acquiring 3D structures of elusive proteins. Combining amino acid sequences with ligand sequences and bette...
Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the creation of n...
Accurate prediction of protein-ligand binding affinity (PLA) is important for drug discovery. Recent advances in applying graph neural networks have shown great potential for PLA prediction. However, existing methods usually neglect the geometric inf...
Accurate understanding of the biological functions of enzymes is vital for various tasks in both pathologies and industrial biotechnology. However, the existing methods are usually not fast enough and lack explanations on the prediction results, whic...
Drug-target interactions (DTIs) are a key part of drug development process and their accurate and efficient prediction can significantly boost development efficiency and reduce development time. Recent years have witnessed the rapid advancement of de...
The precise identification of drug-protein inter action (DPI) can significantly speed up the drug discovery process. Bioassay methods are time-consuming and expensive to screen for each pair of drug proteins. Machine-learning-based methods cannot acc...
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