Rujia Zhao

Identification of novel serotonin transporter (SERT) inhibitors via large-scale machine learning-based virtual screening and molecular dynamics simulations.

The serotonin transporter (SERT) plays a pivotal role in inflammatory responses and is a central therapeutic target for depression. Consequently, identifying potent SERT inhibitors remains a high priority in early-stage drug discovery. In this study, we evaluated twelve regression models, among which LightGBM, Random F...