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From AI modelling to validation: A 10-day pipeline for potential lead compounds validation
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DOI：10.1016/j.pestbp.2025.106761.png)
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Abstract
En 中文
• 10-day workflow screened 1.6 M compounds via dual docking for antifungal discovery. • Chemdiv_2925 blocked FgCpo (BE:-15.4 kcal/mol; RMSD 0.68 nm) at Gly357/Thr358. • Broad-spectrum activity (EC50:23.55–198.83 μg/mL); cut DON toxin by 69.6 %. • Targeted heme synthesis without ROS toxicity, enabling safer fungicides.
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