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Targeting WEE1 kinase: an integrated machine learning–cheminformatics framework for ultra-large-scale virtual screening and novel inhibitor discovery

R. Muthuraj Manasa Pacharla Nehal Arvind Kumar Dhanushya Gopal Mohit Agrawal Angelin Preetha Sathiyanathan Prem Kumar Rosemary Edwin Jaikanth Chandrasekaran
Aug 2026 · Journal of Computer-Aided Molecular Design · Vol 40 · 0 citations · 53 references
Medicine

TL;DR

A scalable, machine-learning-integrated virtual screening framework designed to explore ultra-large chemical space spanning an input search space of approximately 884 million compounds from ZINC20 and 199,854 purchasable compounds from the SPECS database is reported.

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