Figure 2. Schematic of covalent docking methods.

Overview of docking methods to model covalent binding. (a) Two-point attractor method uses two dummy atom types (X and Z) to superimpose and constrain atoms involved in the bond. (b) SCAR method removes the atoms that form the bond during docking, then adds them to the predicted complex. (c) Tethered methods start with a trial conformation for the covalent complex, then optimize the pose by exploring the available conformational space.