Discovery of New Classes of Glycine transporter 2 (GlyT2) Inhibitors and Study of GlyT2 Selectivity by Combination of Novel Structural Based Virtual Screening Approach and Free Energy Perturbation (FEP+) Calculations
F. Fratev, M. Miranda-Arango, E. Padilla, S. Sirimulla
The paper discovers new GlyT2 inhibitors with high selectivity over GlyT1 using virtual screening and FEP+ calculations, and suggests potential for treating chronic pain and pancreatic cancer.
bioRxiv · Jan 4, 2019 · PreprintBiophysics