AI in Drug Discovery 2023 - A Highly Opinionated Literature Review (Part I)
Practical Cheminformatics
JANUARY 2, 2024
To address these challenges, Buttenschoen and colleagues from Oxford University developed PoseBusters, a Python package for evaluating the quality of docked poses. DataSAIL: Data Splitting Against Information Leakage [link] As seen above, several methods and software packages exist for molecular dataset splitting.
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