Shapley Value Expressed Tanimoto similarity (SVETA) — Data for evaluation

Published: 16 August 2022| Version 1 | DOI: 10.17632/hz3pjthz2t.1
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Description

The Shapley Value-Expressed Tanimoto similarity (SVETA) approach enables the efficient calculation of exact Shapley values for support vector machine predictions using the Tanimoto kernel. An exemplary analysis was carried using the data set provided herein, consisting of compounds active against the adenosine receptor A3 (UniProt ID: P0DMS8) and randomly selected compounds with other activities. Please, also see: https://zenodo.org/record/6792073

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Institutions

Rheinische Friedrich-Wilhelms-Universitat Bonn

Categories

Cheminformatics, Explainable Artificial Intelligence

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