Figure 1: The work flow of this study.
From: The identification and molecular mechanism of anti-stroke traditional Chinese medicinal compounds
Compounds and anti-stroke target were obtained from TCM database and integrity, respectively. According to molecular docking energy, top 1% compounds for 15 targets were chosen. Clinical anti-stroke plants in Validation 1 support that compounds in these plants should have anti-stroke effect. Validation 2 makes sure the target structure and molecular docking pocket we taken are work, and docking energy of embedded ligand in the crystal structure can be taken as reference. Validation 3 shows that TCM compounds had better result in molecular docking. We do validation 2 and validation3 together with compounds docking. Using ADMET filter, we can get candidate anti-stroke compounds with favorable properties as drugs.
