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Virtual screening of the modified compound against M. tuberculosis Pks13.
| Complex | mol MW (170–725) | Dipole (1.0–12.5) | SASA | *QplogS (− 6.5 to 0.5) | PSA (7.0–200.0) | Volume | % Human oral absorption | XP GScore (kcal/mol) | MM-GBSA ΔGbind kcal/mol |
|---|---|---|---|---|---|---|---|---|---|
| 7VJT | |||||||||
| 300405311 + 41735949 + 44455695 | 580.51 | 1.72 | 847.90 | − 4.52 | 126.21 | 1658.13 | 71.28 | − 13.2 | − 81.5 |
