Autodock Tools - ~repack~

ADT can export maps and PDBQT files for use with other docking engines (e.g., rDock, Smina). Conversely, docking results from other software can be loaded for visualization.

If you are stepping into the world of computational drug design, Structural Bioinformatics, or molecular modeling, there is one software suite that acts as the gateway for millions of researchers: autodock tools

Step-by-step screenshot guide available online (supplementary material). Appendix B: Python script for batch PDB-to-PDBQT conversion using ADT’s MGLTools. Appendix C: Troubleshooting common ADT errors (e.g., “missing atom type”, “PDBQT format error”). ADT can export maps and PDBQT files for

AutoDock Tools: The Complete Guide to Molecular Docking and Virtual Screening or molecular modeling

Predict the binding mode of the anticancer drug imatinib (Gleevec) to the ABL kinase domain (PDB ID: 1IEP).