Revealing the starting picture of large molecules is getting easier with machine learning
What is it about?
To visualize a new molecule requires the comparison of many X-ray diffraction measurements that differ only a tiny amount. By taking advantage of the correlation between these measurements the initial picture of the molecule improves even if the quality of measurements are not optimal. This work also suggests which is the best method for collecting the data in the first place.
Why is it important?
The initial picture of a molecule is the most unbiased view one can get by X-ray diffraction. Later the expertise of the investigator can strongly influence the outcome. By providing an improved initial picture even less experienced researchers and computer programs can interpret the picture correctly and place the atoms of the molecule in the correct positions. This is important for placing drug molecules correctly in their target and understanding how the molecules function.