A KNIME Workflow for Automated Structure Verification
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DOI: 10.1177/2472555220907091
Abstract: Adequate characterization of chemical entities made for biological screening in the drug discovery context is critical. Incorrectly characterized structures lead to mistakes in the interpretation of structure–activity relationships and confuse an already multidimensional optimization problem.… read more here.
Keywords: workflow automated; structure; structure verification; knime workflow ... See more keywords