Modeling Dona Flor and her two husbands: Discovery of novel HDAC6/AKT2 inhibitors for myeloid cancer treatment though QSAR modeling and virtual screening
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1374- HsAKT2 PDB 3E87 with cpd 6b 10A3 OPLS4 2024.2 (577ns/day on mahti) 5x500ns1375- HsAKT2 PDB 3E87 with cpd 6b 10A3 OPLS4 2024.2 1378- AKT2_6b1_ligand (PDB 9C1W) with IFD generated bose (10A3, OPLS4) - poor hinge binding1379- AKT2_6b2_ligand1380- AKT2_6k2_ligand
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Zenodo创建时间：
2025-11-03
