Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1: Modeling Data

This archive contains the modeling data for the study "Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1" (doi: 10.3389/fchem.2021.736457). The following data sets are available: Induced fit docking results of all mentioned compounds in the study: ifd_hBGT1_occ_clustering_all_compounds.zip MD simulations of bicyclo-GABA and compound 1 (100ns, 3 replica): MD_simulation_bicyclo-GABA_run1.zip MD_simulation_bicyclo-GABA_run2.zip MD_simulation_bicyclo-GABA_run3.zip MD_simulation_cmd1_run1.zip MD_simulation_cmd1_run2.zip MD_simulation_cmd1_run3.zip A detailed description of the methods is available in the aforementioned publication. The compound numbering in the uploaded files differs from the compound numbering in the mentioned study: study / upload bicyclo-GABA / cmd4 1 / IIa 2 /8-2 3 / 8-3 4a / 7-1 4b / 7-2 4c / 7-3