Generative artificial intelligence-enhanced virtual screening: A hybrid strategy for identifying novel ROCK2 inhibitors
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J Guo, C Fan, Y Liu, T Shen, M Li, M Lin, T Wang…
Chinese Chemical …, 2026
Elsevier
Idiopathic pulmonary fibrosis (IPF), a disease with poor survival, is closely associated with the hyperactivation of Rho-associated protein kinase 2 (ROCK2), making ROCK2 inhibitors a promising therapeutic option. However, classical docking-centric virtual screening for ROCK2 inhibitor discovery faces challenges such as high false positives and limited chemical diversity. To address these limitations, we integrated generative artificial intelligence (AI) and cheminformatics techniques into our virtual screening workflow using …
