Journal of chemical information and modeling
May 20, 2025
Significant advancements have been made in utilizing artificial intelligence to learn to generate molecular conformations, which has greatly facilitated the discovery of drug molecules. In particular, the rapid development of diffusion models has led...
Proteins are biomolecules characterized by uncommon chemical and physicochemical complexities coupled with extreme responsiveness to even minor chemical modifications or environmental variations. Since the shape that proteins assume is fundamental fo...
BACKGROUND: Association and cooperation among structural domains play an important role in protein function and drug design. Despite remarkable advancements in highly accurate single-domain protein structure prediction through the collaborative effor...
Physical chemistry chemical physics : PCCP
Apr 30, 2025
The high doses of bone morphogenetic proteins (BMPs) cause undesired side effects in skeletal tissue regeneration. An alternative approach is to use the bioactive knuckle epitope domain of BMP-2 (BMP2-KEP) with an open-arm structure as part of the pr...
Accurate prediction of RNA-ligand interactions is vital for understanding biological processes and advancing RNA-targeted drug discovery. Given their complexity, artificial intelligence (AI) is revolutionizing the study of RNA-ligand interactions, of...
Advances in drug discovery and material design rely heavily on in silico analysis of extensive compound datasets and accurate assessment of their properties and activities through computational methods. Efficient and reliable prediction of molecular ...
In humans, selective and promiscuous interactions between 46 secreted chemokine ligands and 23 cell surface chemokine receptors of the G-protein-coupled receptor (GPCR) family form a complex network to coordinate cell migration. While chemokines and ...
Elucidating the tertiary structure of proteins is important for understanding their functions and interactions. While deep neural networks have advanced the prediction of a protein's native structure from its amino acid sequence, the focus on a singl...
International journal of biological macromolecules
Apr 21, 2025
Biological interactions between RNA and small-molecule ligands play a crucial role in determining the specific functions of RNA, such as catalysis and folding, and are essential for guiding drug design in the medical field. Accurately predicting the ...
Journal of the Royal Society, Interface
Apr 16, 2025
Models of protein structures enable molecular understanding of biological processes. Current protein structure prediction tools lie at the interface of biology, chemistry and computer science. Millions of protein structure models have been generated ...
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