Abstracts: December 12, 2023
QIN: Yeah, uh, we work on the problem of molecular docking, a computational modeling method used to predict the preferred orientation of one molecule when it binds to a second molecule to form a stable complex. So it aims to predict the binding pose of a ligand in the active site of a receptor and estimate the ligand-receptor binding affinity. This problem is very important for drug discovery and development. Accurately predicting binding poses can provide insights into how a drug candidate might bind to its biological target and whether it is likely to have the desired therapeutic effect. To make an analogy, just like a locker and a key, protein target is a locker, while the ligand is a key. We should carefully design the structure of the