Capsule neural network and its applications in drug discovery

Deep learning holds great promise in drug discovery, yet its application is hindered by high labeling costs and limited datasets. Developing algorithms that effectively learn from sparsely labeled data is crucial. Capsule networks (CapsNet), introduced in 2017, solve the spatial information loss in traditional neural networks and excel in handling small datasets by capturing spatial hierarchical relationships among features. This capability makes CapsNet particularly promising for drug discovery, where data scarcity is a common challenge. Various modified CapsNet architectures have been successfully applied to drug design and discovery tasks. This review provides a comprehensive analysis of CapsNet's theoretical foundations, its current applications in drug discovery, and its performance in addressing key challenges in the field. Additionally, the study highlights the limitations of CapsNet and outlines potential future research directions to further enhance its utility in drug discovery, offering valuable insights for researchers in both computational and pharmaceutical sciences.