Figure 5
From: Fast 3D shape screening of large chemical databases through alignment-recycling
Alignment recycling. Q is the query conformer. D is the dataset conformer. R is the reference shape. MQD is the 4 × 4 matrix used to align D onto Q. MQD is calculated on the fly through the product of the pre-computed query/reference (MQR) and reference/dataset (MRD) alignment matrices.