Description: Have you ever wondered how drugs get their start? In fact, many drugs stem their roots to the computer! Modern computational tools and techniques have now evolved to become a major driving force in the biopharmaceutical, biomedical, and academic communities for projects ranging from drug and biomarker discovery, drug target identification and mechanistic studies, to prediction of biorelevant properties. No longer the exclusive domain of computational specialists, many in silico operations are accessible to biomedical scientists with little or no prior training. User-friendly open-source and commercial “molecular modeling” software products enable non-experts to visualize and explore molecular systems large and small. The vast majority of these in silico exercises can be performed on laptops, while the remaining can be outsourced from the laptop to high-performance and “cloud” computing resources.
In this mini-course, we will learn about a few of these in silico tools & techniques commonly used for drug discovery. We will access them on your laptops by linking to the high-performance computing environments here at Rutgers-RBHS. Moreover, we will acquire hands-on skills in rational (i.e., in silico) drug design. Living up to its title, the mini-course will culminate with a unique opportunity for us - to develop our own drug for selected targets!
Instructors: Youyi Peng, William Welsh, and Vlad Kholodovych