Article

Unveiling Optimal Molecular Features for hERG Insights with Automatic Machine Learning

2024-06-20

Abstract excerpt

<title>Abstract</title> <p>We have developed MaxQsaring, a novel universal framework integrating molecular descriptors, fingerprints, and deep-learning pretrained representations, to predict the properties of compounds. Applied to a case study of hERG (human Ether-à-go-go-Related Gene) blockage prediction, MaxQsaring achieved state-of-the-art performance on two external challenging datasets through automatic opti...

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Literature Corpus work: 7370d294-0b8c-5c76-bc66-dbe6895637af
DOI: 10.21203/rs.3.rs-4516431/v1

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