What are the challenges in using 3D structures for toxicity prediction?
While 3D structures offer significant predictive power, there are challenges in their use for toxicity prediction. One major issue is the complexity of biological systems and the myriad of interactions a chemical can undergo. Additionally, obtaining accurate 3D structural data can be challenging, especially for large or flexible molecules. Despite advances in X-ray crystallography and NMR spectroscopy, gaps in structural data remain, which can limit the accuracy of predictions.
In conclusion, the 3D structure of molecules is a cornerstone of toxicological research and risk assessment. By leveraging advanced computational and experimental techniques, toxicologists can better understand the interactions between chemicals and biological systems, paving the way for the development of safer chemicals and drugs.
