Fig. 4: Comparison of conformational similarity between generated and optimized/predicted structures for the PDBbind dataset.
From: Target-aware 3D molecular generation based on guided equivariant diffusion
a RMSD distributions between generated and optimized conformations, (b) RMSD distributions between generated and predicted conformations. Median RMSD value is listed on the top of each sub-figure. Each method samples 10,000 molecules, collecting one optimized conformation and twenty predicted conformations per molecule. The statistical descriptors for each box plot (minimum, maximum, median, and 25th/75th percentiles) are provided in Supplementary Table  17. Source data are provided as a Source Data file.
