MAY 28, 2024

Target-Based Antibiotic Discovery in the Undergraduate Laboratory Empowered by Virtual Screening with Teaching with Schrödinger

The antibiotic resistance crisis is one of the fastest growing public health concerns today. The development of and propagation of resistance genes is rapidly outpacing antibiotic development. As such, there is a critical need not only for the development of new drugs, but of new compounds that target novel pathways for the treatment of bacterial infections. Course-based undergraduate research experiences (CUREs) have been of tremendous influence in laboratory education over the past decade. These courses give students the opportunity to address real research problems rather than just repeat well-known standard experiments. Antibiotic discovery presents and excellent opportunity for the development of a CURE curriculum, as it gives students the opportunity to engage in a truly critical area of need. While exciting, progress in a CURE course such as this is often hampered by time and budgetary constraints, greatly limiting the throughput of any screening program. The use of computational tools such as Schrödinger software allows students to evaluate much larger numbers of compounds to prioritize candidates for experimental testing. Herein is presented a CURE curriculum that encompasses a high throughput screening platform for two distinct antibiotic targets. The use of Teaching with Schrödinger at several areas of the discovery pipeline such as high throughput and lead optimization with ligand designer will be discussed.