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Configure PRODIGY pipeline for WES execution with S3 and Harbor
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Olamide Isreal
2026-03-17 16:38:16 +01:00
commit 19fd443501
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[+] Reading structure file: /Users/joao/software/binding_affinity/examples/3BZD.pdb
[+] Parsed structure file 3BZD (2 chains, 343 residues)
[+] No. of intermolecular contacts: 51
[+] No. of charged-charged contacts: 4
[+] No. of charged-polar contacts: 7
[+] No. of charged-apolar contacts: 6
[+] No. of polar-polar contacts: 7
[+] No. of apolar-polar contacts: 15
[+] No. of apolar-apolar contacts: 12
[+] Percentage of apolar NIS residues: 29.48
[+] Percentage of charged NIS residues: 29.48
[++] Predicted binding affinity (kcal.mol-1): -9.373
[++] Predicted dissociation constant (M): 1.333e-07

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