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jyaacoub / MutDTA

Improving the precision oncology pipeline by providing binding affinity purtubations predictions on a pirori identified cancer driver genes.
https://drive.google.com/drive/folders/1mdiA1gf1IjPZNhk79I2cYUu6pwcH0OTD
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Flexible docking baseline #5

Closed jyaacoub closed 11 months ago

jyaacoub commented 1 year ago

DgraphDTA results greatly outperforms the molecular docking baseline, this indicates that Vina was not set up correctly or that it is not a powerful enough system to calculate scores from.

To improve this try getting results with flexible docking (see: https://autodock-vina.readthedocs.io/en/latest/docking_flexible.html)

jyaacoub commented 1 year ago

Missing hydrogens is degrading performance... https://kpwulab.com/2021/02/19/pymolchimeraadd-hydrogens-to-your-structure/

check pdb files for this.