Computed geometrical descriptors of drug-linker moieties
Description
The particle size of the drug-linker moieties in currently approved antibody-drug conjugates is not available in the literature at the time of writing. I had expected it to be in the nanoscale, on the basis of known structures and average bond lengths. To confirm this hypothesis, I carried out a computational study in MarvinSketch. This dataset contains structure (.mrv) and image (.png) files. The .mrv files represent the final structures of the drug-linker moieties. The .png files are screenshots of the results obtained using the Geometrical Descriptors plugin in MarvinSketch. The computed geometrical descriptors are the Dreiding energy, MMFF94 energy, minimal projection area, maximal projection area, minimal projection radius, maximal projection radius, maximal distance perpendicular to the maximal area, maximal distance perpendicular to the minimal area, van der Waals volume. Information on how to interpret these parameters is available at https://docs.chemaxon.com/display/docs/calculators_geometrical-descriptors-plugin.md. Among these parameters, two from which the diameter of a drug-linker can be estimated are the maximal distance perpendicular to the minimal area and the maximal distance perpendicular to the minimal area; these distances are in the nanoscale for all drug-linker moieties, confirming the original hypothesis. These files can be used in future theoretical and computational studies. The .png files can be opened with a picture display software. The .mrv files can be opened in MarvinSketch, but other chemical editors may recognize them as well.
Files
Steps to reproduce
The steps to reproduce are written in detail in an article that will be sent for publication. These steps are not detailed here to avoid textual overlap.