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Protein Structure Prediction

All articles tagged with #protein structure prediction

science-and-technology1 year ago

"Revolutionary Protein Dynamics Prediction Technique Set to Transform Drug Discovery"

Researchers at Brown University have developed a machine learning technique to predict multiple protein configurations, allowing for a better understanding of protein dynamics and functions. This approach has the potential to revolutionize drug discovery by uncovering more targets for new treatments, particularly in targeted cancer therapy. The new method, which rapidly predicts multiple protein conformations, is accurate, fast, cost-effective, and could significantly accelerate the discovery time for understanding protein dynamics and conformations.

science-and-technology2 years ago

Enhancing Ligand Binding Affinity Prediction in Drug Discovery through Pairwise Comparison Network

Researchers have developed a new AI model called the pairwise binding comparison network (PBCNet) that can accurately predict the relative binding affinity of ligands in lead optimization for drug discovery. PBCNet outperformed other high-throughput methods, except for FEP+, and showed robustness and stability in its performance. The model was also able to accelerate lead optimization projects by up to 473% and reduce resource investment by 30%. PBCNet's efficiency and accuracy make it a valuable tool for guiding lead optimization in drug discovery.