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In this work, we introduce the first multitasking model for quantitative structure-biological effect relationships focused on the simultaneous exploration of antibacterial activity against Gram-negative pathogens and in vitro safety profiles related to absorption, distribution, metabolism, elimination, and toxicity (ADMET). The multitasking model for quantitative structure-biological effect relationships...
Bacterial NAD+-dependent DNA ligase (LigA) is an essential enzyme involved in the repair, replication, and recombination of DNA in all bacteria, making it an attractive target in antibacterial drug discovery. A novel series of LigA inhibitors was discovered by combining information from fragment-based lead generation, X-ray crystal structures of previously discovered inhibitors bound to the adenosine...
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