Article

Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds

2024-03-16

Abstract excerpt

<h4>Summary</h4> We recently presented a set of deep neural networks to generate bioactivity descriptors associated to small molecules (i.e. Signaturizers ), capturing their effects at increasing levels of biological complexity (i.e. from protein targets to clinical outcomes) 1 . However, such models were trained on 2D representations of molecules and are thus unable to capture key differences in the activity o...

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Literature Corpus work: dad614e2-d892-5bf2-8de0-44a66a12a217
DOI: 10.1101/2024.03.15.584974

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