Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

Deep learning, a potent branch of artificial intelligence, is steadily leaving its transformative
imprint across multiple disciplines. Within computational biology, it is expediting progress in …

Due to its high transmissibility, Omicron BA. 1 ousted the Delta variant to become a
dominating variant in late 2021 and was replaced by more transmissible Omicron BA. 2 in …

The recently reported machine learning-or deep learning-based scoring functions (SFs)
have shown exciting performance in predicting protein–ligand binding affinities with fruitful …

Accurate and reliable forecasting of emerging dominant severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) variants enables policymakers and vaccine makers to get …

Molecular representations are of fundamental importance for the modeling and analysing
molecular systems. The successes in drug design and materials discovery have been …

Hypergraphs are useful mathematical models for describing complex relationships among
members of a structured graph, while hyperdigraphs serve as a generalization that can …

Investigating protein–protein interactions is crucial for understanding cellular biological
processes because proteins often function within molecular complexes rather than in …

Protein-protein interactions govern a wide range of biological activity. A proper estimation of
the protein-protein binding affinity is vital to design proteins with high specificity and binding …

Artificial Intelligence (AI) techniques are of great potential to fundamentally change antibiotic
discovery industries. Efficient and effective molecular featurization is key to all highly …