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Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow

Abstract With the increased availability of chemical data in public databases, innovative techniques and algorithms have emerged for the analysis, exploration, visualization, and extraction of information from these data. One such technique is chemical grouping, where chemicals with common character...

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Principais autores: José T. Moreira-Filho, Dhruv Ranganath, Mike Conway, Charles Schmitt, Nicole Kleinstreuer, Kamel Mansouri
Format: Artigo
Sprog:Inglês
Udgivet: BMC 2024-08-01
Serier:Journal of Cheminformatics
Fag:
Chemical grouping
KNIME workflow
Machine learning
Explainable artificial intelligence
SHapley additive exPlanations
Feature selection
Online adgang:https://doi.org/10.1186/s13321-024-00894-1
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