Tag: Protein structure

InnovationScienceTechnology

X-ray Laser Explosions Reveal Protein Orientation in Breakthrough Study

Scientists have demonstrated that protein orientation can be partially determined by analyzing fragmentation patterns from X-ray laser-induced explosions. This breakthrough could complement existing orientation-retrieval algorithms and improve molecular imaging capabilities. The findings may help overcome one of the major challenges in single particle imaging research.

New Approach to Protein Orientation Determination

Researchers have developed a novel method to determine the orientation of proteins during X-ray free-electron laser experiments by analyzing explosion patterns, according to a recent study published in Scientific Reports. The technique analyzes fragmentation patterns resulting from Coulomb explosions induced by ultrafast X-ray pulses, potentially providing crucial orientation information that has been a longstanding challenge in single particle imaging.

by Marcus Linfield
AIDataResearch

New AI Model Overcomes Data Bias to Revolutionize Drug Discovery Predictions

A groundbreaking study reveals how data bias has inflated performance metrics in drug discovery AI models. The new GEMS system and PDBbind CleanSplit dataset demonstrate superior generalization by eliminating structural redundancies that previously hampered accurate binding affinity predictions.

The Data Bias Problem in Drug Discovery AI

Researchers have uncovered significant data bias issues that have been inflating the performance metrics of artificial intelligence models used in drug discovery, according to a recent study published in Nature Machine Intelligence. Sources indicate that structural similarities between training and testing datasets have created a “data leakage” problem, allowing models to achieve artificially high performance through memorization rather than genuine understanding of protein-ligand interactions.

by Darren Holt