Introduction

• Introduction to Flare GIST?
• Introduction to GIST-based hydrate site anasysis

Case study

• BTK inhibitor: water replacement
• PDE10A inhibitor: as a solvation scoring function
• Identify the key pharmacohore feature
• Halogen bond interaction design

How to use the python script

1. load the script into flare python gui: Flare | Python | Python Interpretor |Load .. (Figure 1. step 1, 2 and 3)

2. select the protein intereted (Figure 1. step 4）.

3. pick a atom, single click button Run (Figure 1. step 5 and 6).

Figure 1. Five steps to use the script

Reference

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