UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines*

UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines*

Abstract Virtual Screening (VS) of large compound libraries using Artificial Intelligence (AI) models is a highly effective approach for early drug discovery. Data splitting is crucial for benchmarking the performance of such AI models. Traditional random data splits often result in structurally sim...

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Bibliographic Details
Main Authors: Qianrong Guo, Saiveth Hernandez-Hernandez, Pedro J. Ballester
Format: Article
Language:English
Published: BMC 2025-06-01
Series:Journal of Cheminformatics
Subjects:
Artificial intelligence
Virtual screening
Benchmarking
QSAR
Molecular property prediction
Online Access:https://doi.org/10.1186/s13321-025-01039-8
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https://doi.org/10.1186/s13321-025-01039-8

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