Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors.

ABSTRACT: Solute carriers (SLCs) are relatively underexplored compared to other prominent protein families such as kinases and G protein-coupled receptors. However, proteins from the SLC family play an essential role in various diseases. One such SLC is the high-affinity norepinephrine transporter (NET/SLC6A2). In contrast to most other SLCs, the NET has been relatively well studied. However, the chemical space of known ligands has a low chemical diversity, making it challenging to identify chemically novel ligands. Here, a computational screening pipeline was developed to find new NET inhibitors. The approach increases the chemical space to model for NETs using the chemical space of related proteins that were selected utilizing similarity networks. Prior proteochemometric models added data from rel

SUBMITTER: Bongers BJ 

PROVIDER: S-EPMC10052348 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature