Summary

This repository contains the collection of GROMACS input file of ten beta2AR-ligand systems and python scripts for attention map analysis.

Folder description

attention_map_analsys/

• main_M3d-CAM.py : M3d-CAM injected 3D-ResNets main.py
• model-10.py : .nii file analysis script for model-10
• model-3.py : .nii file analysis script for model-3

gromacs_input/ : gromacs input of ligand bound inactive beta2AR structure (template PDB:3NYA)

• IA_BI-167107
• IA_Epinephrine
• IA_Salmeterol
• II_Carazolol
• II_ICI-118551
• II_Q27461782
• IN_Alprenolol
• IN_Propranolol
• IN_Timolol
• IP_3NYA_apo