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Cloud-based ligand-guided virtual screening with deep-learning-enhanced docking identifies a micromolar CXCR4 antagonist.

Nonthaneth Nalinratana Monsin Sangsawat Kian-Chee Chong Yi-Chun Xu Jun-Song Han Yanting Ding Zhai Cai Worathat Thitikornpong Hua Zhu O. Vajragupta P. Rojsitthisak
Aug 2026 · Molecular diversity · 0 citations · 44 references
Medicine

TL;DR

Overall, this end-to-end workflow efficiently compresses large libraries into a confirmed micromolar CXCR4 hit while lowering computational and infrastructure barriers for early-stage discovery.

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