Neural networks : the official journal of the International Neural Network Society
Apr 8, 2025
Evaluating the mutation impact on protein stability (ΔΔG) is essential in the study of protein engineering and understanding molecular mechanisms of disease-associated mutations. Here, we propose a novel deep learning framework, PILOT, for improved p...
Journal of chemical information and modeling
Apr 8, 2025
Deep learning has revolutionized difficult tasks in chemistry and biology, yet existing language models often treat these domains separately, relying on concatenated architectures and independently pretrained weights. These approaches fail to fully e...
Journal of chemical information and modeling
Apr 8, 2025
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we ...
Protein-ligand interactions are crucial in drug discovery. Accurately predicting protein-ligand binding affinity is essential for screening potential drugs. Graph neural networks have proven highly effective in modeling spatial relationships and thre...
Journal of chemical theory and computation
Apr 5, 2025
Directionality in molecular and biomolecular networks plays an important role in the accurate representation of the complex, dynamic, and asymmetrical nature of interactions present in protein-ligand binding, signal transduction, and biological pathw...
Proteins often perform biological functions by forming complexes, thereby accurately predicting the structure of protein complexes is crucial to understanding and mastering their functions, as well as facilitating drug discovery. Protein monomeric st...
IEEE transactions on neural networks and learning systems
Apr 4, 2025
RNA-protein interactions (RPIs) play an important role in several fundamental cellular physiological processes, including cell motility, chromosome replication, transcription and translation, and signaling. Predicting RPI can guide the exploration of...
The journal of physical chemistry letters
Apr 3, 2025
Proteins and protein complexes form adaptable networks that regulate essential biochemical pathways and define cell phenotypes through dynamic mechanisms and interactions. Advances in structural biology and molecular simulations have revealed how pro...
The accurate prediction of enzyme function is crucial for elucidating disease mechanisms and identifying drug targets. Nevertheless, existing enzyme commission (EC) number prediction methods are limited by database coverage and the depth of sequence ...
Cellular protein compartmentalization is essential for function, yet the mechanisms directing proteins to their correct destinations remain unclear. Recently, Kilgore, Chinn, Mikhael, and Mitnikov et al. introduced ProtGPS, an artificial intelligence...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.