NodeCovalent Docking

Source

Dock a set of ligands to a receptor, in which the ligands form a covalent bond to a receptor residue or site by a specified type of reaction (such as a Michael addition). The ligands must all contain the reactive group, which is specified by a SMARTS pattern.

Backend implementation

$SCHRODINGER/covalent_docking

Input Ports

  1. Port Type: Data
    Receptor or Complex structures in Maestro format
  2. Port Type: Data
    Ligands in Maestro format

Output Ports

  1. Port Type: Data
    Complex structures in Maestro format