AutoDesigner

AutoDesigner is an automated, large-scale molecular design engine that explores chemical space through core, R-group, and linker design, using docking-based scoring and filtering to generate and optimize compounds.

AutoDesigner requires a AutoDesigner license and has the following dependencies: Epik, Glide, LigPrep, OPLS Force Field Bundle, and Phase.

Core Design
R-Group Design
Linker Design
User Manual
Best Practices