Figure 3.

Schematic diagram illustrating the construction of a dataset in the BUDDY-system. The process of constructing a pair dataset consists of the following 3 steps: (1) all pairs of the same proteins or homologues are obtained from the entire PDB entries to prepare an initial dataset, (2) protein structure pairs of ligand-bound and unbound states are screened from the initial dataset to prepare a super dataset, and (3) the pairs that fit the user's request are selected from the super dataset after the user submits a request.