Unbinding Index
Code
Disks as Milestones
Here we break previously constructed dissociation path into multiple states using disks in a 3D-PCA space. A region between two disks represent different states, which takes roughly cylindrical shape. Disks act as barriers separating different states. We assign an index to each disc in an increasing order from bound to unbound state, which we call unbinding index.
We simply use 3D unit vector to represent a disk with radius as a parameter. Initially, this vectors are connection vectors between points of previously constructed mean dissociation path. Then, in order to avoid overlaps between the disks we apply mean field optimization to all vectors.
Figure 1: .
Disc Alignment/Optimization
Figure 2: And example of one sample from the dataset.
Point Selection on a Disc
