This chapter describes receptor-based small-molecule docking and screening, from preparing a docking project to reviewing and exporting results. The same receptor setup is used for individual ligands and compound libraries; the input format and screening method determine how the calculation is run.

• Start with preparation and best practices, then set up a docking project.
• Use Dock Chemical Table for a loaded ligand table, or Batch Docking for background jobs.
• Use ICM-VLS to screen a compound database or RIDGE for GPU-based screening of conformer libraries.
• Review results and scoring, then inspect interactions and select compounds for follow-up.
• For ligand-based searches, see Ligand-Based Screening and 3D Similarity.
• For peptides, protein complexes, and PROTACs, see Peptide, Protein-Protein, and PROTAC Docking.