Computer-Aided Drug Designing (CADD) is the discipline behind how many modern medicines are first designed and tested, long before they ever reach a laboratory bench. It sits at the intersection of biology, chemistry, physics, and artificial intelligence, and is used extensively across the pharmaceutical industry to identify and refine drug candidates virtually. BDG Lifesciences' 10-Day Computer-Aided Drug Design program introduces high school students to the same computational techniques used by pharmaceutical scientists, through ten live 90-minute sessions conducted over Zoom rather than pre-recorded content.

The program is structured around the three major stages of modern drug discovery. Stage 1 covers molecular docking, beginning with the theoretical foundations of ligand-based and structure-based drug design before moving into hands-on docking work using AutoDock Tools, AutoDock Vina, PyRx, Chimera, PyMOL, and Discovery Studio Visualizer. Students install and configure scientific software, prepare protein and ligand files, define active sites through grid box preparation, run docking simulations, conduct multi-ligand docking, and interpret binding energy results and docking scores using real protein-ligand examples.

Stage 2 introduces molecular dynamics simulation, where students model how proteins and drug molecules behave over time under realistic biological conditions using GROMACS within a VirtualBox environment, along with VMD and QTGrace/Xmgrace for analysis. Students work through protein and ligand topology preparation, complex formation, solvation and ionization, energy minimization, NPT and NVT equilibration phases, and a full production MD run. They then analyze trajectory data using structural parameters including RMSD, RMSF, hydrogen bonds, energy profiles, and radius of gyration, and learn to generate trajectory visualizations and simulation movies.

Stage 3 focuses on ADMET screening and drug safety evaluation using SwissADME, Protox-III, and SwissTargetPrediction. Students perform ADMET analysis (absorption, distribution, metabolism, excretion, and toxicity), toxicity prediction, and target prediction, reinforcing that successful drug discovery depends on safety and biological compatibility as much as on binding affinity.

The program suits students interested in pre-med and biomedical careers, biotechnology and pharmaceutical sciences, drug discovery research, computational science fair projects, or AI applications in medicine. Sessions are led by trainers with research backgrounds in computational biology, drug discovery, and molecular modeling, several of whom have mentored students to science fair recognition and peer-reviewed publication. Each session includes a written summary and recording for later review, and participants receive a Certificate of Completion from BDG Lifesciences. The program also serves as a foundation for deeper mentored research projects, including extended 3–5 month computational drug discovery programs, and as a stepping stone toward biotech internships.

The program fee is $226 USD.

Frequently Asked Questions

Do students need prior chemistry or coding experience for this Computer-Aided Drug Design program?
No prior coding experience is required. The program begins with the theoretical foundations of drug design before moving into guided, hands-on software work, making it accessible to high school students with a general interest in biology, chemistry, or medicine.

What software tools will students use during the Computer-Aided Drug Design program?
Students work with AutoDock Tools, AutoDock Vina, PyRx, Chimera, PyMOL, and Discovery Studio Visualizer for molecular docking; GROMACS, VMD, and QTGrace/Xmgrace for molecular dynamics simulation; and SwissADME, Protox-III, and SwissTargetPrediction for ADMET screening and toxicity prediction.

What are the three stages covered in this drug design program?
The program covers molecular docking (virtual drug-binding studies), molecular dynamics simulation (modeling protein-drug behavior over time), and ADMET screening and drug safety evaluation (assessing absorption, distribution, metabolism, excretion, and toxicity).

How long is the program and how are sessions delivered?
The program runs for 10 consecutive days, with one live 90-minute session per day delivered over Zoom. Each session includes a written summary for revision, and recordings are shared for future reference.

Is this program useful for science fair or college application purposes?
Yes. The computational drug discovery, target-protein analysis, and in silico research techniques taught in this program can be directly applied to science fair projects and demonstrate initiative and research exposure that strengthens college applications, particularly for pre-med and biotech-focused students.

What happens after completing this 10-day program?
Students who complete the program receive a Certificate of Completion and may continue into BDG Lifesciences' extended 3–5 month mentored computational drug discovery research programs, which serve as a deeper pathway toward independent research and biotech internship opportunities.

Why is the registration fee charged in Australian Dollars (AUD) if the program fee is listed in USD?
Registration and payment are processed through Humanitix, our Australian payment platform. The ticket price you see in AUD at checkout is equivalent to the USD fee listed on this page, based on the prevailing exchange rate at the time of payment.