2-day cloud-based hands-on workshop targeting structure-based drug designing and MD simulations. Participants will get practical experience and in-person guidance in using the Maestro GUI, covering the organic molecule sketching, protein selection, preparation, and screening for hit identification of molecules against therapeutic targets. The workshop will also include a brief recap of background theory for Molecular mechanics, CADD, Structure-based drug design approaches via case studies on the real-time industrial projects.