Predicting the Toxicity of Drug Molecules with Selecting Effective Descriptors Using a Binary Ant Colony Optimization (BACO) Feature Selection Approach.

Molecules · 2025 · PMC11990530 · PMID 40286190

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partial significanceno p-value reported

Taking the partial significance descriptors discussed above as an example, we suggest adjusting the large ring counts to decrease the molecule’s hydrophobic surface area and optimize ring connectivity in order to control the number of five-membered aromatic rings to decrease the potential for reactive metabolite formation and reduce the likelihood of generating toxic intermediates.

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