Article

Unifying Disjoint Phenotypic Contexts: A Multimodal Soft Contrastive Approach to Identify DILI Activity Cliffs

2026-08-18

Abstract excerpt

<title>Abstract</title> <p>Predicting clinical toxicity, such as drug-induced liver injury (DILI), remains a central challenge in drug discovery. This difficulty is compounded by the presence of "activity cliffs"---structurally similar compounds with divergent safety profiles that are notoriously difficult to distinguish. Traditional structure-based representations systematically fail on these edge cases, prompti...

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Literature Corpus work: 34a3c74e-0780-5ef6-aff1-423306acc8bb
DOI: 10.21203/rs.3.rs-9875956/v1

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