Author

Mrinal Mahindran

Saarland University

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Bioinformatics· 1

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Research Focus:benchmarking· 1 Research Focus:drug response / drug discovery· 1 Approach:machine learning (classical)· 1 Assay:proteomics· 1 Approach:statistical model· 1

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Olga V. KalininaiD· 1 shared Qingyuan Liu· 1 shared Vishak Madhwaraj Kadambalithaya· 1 shared

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Olga V. KalininaORCID

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1 paper

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BioinformaticsJournal of Chemical Information and ModelingPeer-reviewedApr 15, 2026

Explainability methods from machine learning detect important drugs' atoms in drug-target interactions

Mrinal Mahindran, Qingyuan Liu, Vishak Madhwaraj Kadambalithaya, Olga V. Kalinina

The paper evaluates XAI methods on GNNs for DTI prediction, finding that consensus attributions highlight atoms in binding pockets relevant to drug-target interactions.

1 citation

proteomicsmachine learning (classical)

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