Fig. 3

Workflow of the DINC algorithm on a specific example. DINC starts by selecting a small fragment of the input ligand (Fragment 0), with only k flexible bonds, and uses it as input for the first round of docking with Vina. The best binding modes are selected for expansion: they are “grown” by adding a small number of atoms. These new fragments are then docked in parallel using Vina. The process is repeated incrementally, until the entire input ligand has been reconstructed and is docked in the binding site