ADME-Filtered Focused Virtual Library of NADD Structural Analogs for MurA Inhibitor Discovery in Paenibacillus larvae
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ADME-filtered subset of the NADD Tanimoto similarity library (Tanimoto ≥0.85). Of 2,751 retrieved compounds, 1,457 passed multi-criteria drug-likeness filtering: Lipinski's Rule of Five with zero violations, high gastrointestinal absorption, absence of PAINS and BRENK structural alerts, consensus LogP 0–5, TPSA ≤140 Ų, and rotatable bonds ≤10. Properties calculated using SwissADME (Daina et al., 2017). These 1,457 compounds proceeded to molecular docking against P. larvae MurA.
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Zenodo创建时间：
2026-06-10
