Under the supervision of the Dean of the College of Pharmacy, Professor Dr. Sarmed H. Kathem Alkhateeb, the Continuing Education Unit at the University of Baghdad/College of Pharmacy held an in-person training course entitled “Molecular Modeling” delivered by Assistant Professor Dr. Ayad Abed Ali, Assistant Lecturer Mazen Mohammed, and Assistant Lecturer Rusul Mohammed, a faculty members at the Pharmaceutical Chemistry Department, with participation of pharmacist Israa Kadhem.
The course aimed to develop participants’ skills in using molecular modeling techniques, understanding their applications in drug discovery, the design of pharmaceutical compounds using the Schrödinger software suite.
The course included several scientific and practical topics, most notably Molecular Docking to predict the binding modes of pharmaceutical compounds with biological targets; binding energy calculations using the MM/GBSA method; Molecular Dynamics (MD) simulations to investigate the stability of molecular complexes and their behavior over time; artificial intelligence applications in predicting quantitative structure–activity relationships (QSAR) using the AutoQSAR tool. The course focused on demonstrating how these techniques can be employed to analyze interactions between molecules and biological targets, evaluate potential drug candidates, support the drug design and development process. These applications contribute to improving research efficiency, reducing the time and effort required during the early stages of drug discovery.
The course concluded by enhancing participants’ theoretical knowledge and practical skills in applying modern computational techniques, analyzing , scientifically interpreting their results, utilizing them in pharmaceutical research and drug development. This supports keeping pace with recent advances in computational chemistry and the discovery of promising drug candidates.
