Scaffolds: Bemis-Murcko, exact match first, then Tanimoto-clustered (Morgan r=2, 2048-bit, threshold 0.60) whole-group MCS as a verified fallback. Minimum highlighted substructure size: 8 heavy atoms. Stereocentre/ionizable-group highlighting from this campaign's own ligand-preparation check (see above).
1 of 1 target summaries written on-device by the Apple Neural Engine; 0 rendered from the template. Every number here is checked against the figures the analysis computed; a summary stating one it was not given was replaced by the template.
The T4 lysozyme prediction campaign tested the ability of computational methods to predict the experimental structure of the T4 lysozyme-BNZ1 complex.
Targets
1 predicted, 1 with a ligand
Receptors
T4L
Ligands
BNZ1
Verdicts
1 proceed
Confidence
1 well determined
Flagged
0 of 1
Pose validated
no experimental structure to compare against
Key findings
Of 1 targets, 1 are marked proceed, 0 caution and 0 discard.
1 of 1 targets are well determined; 0 are not.
Highest predicted potency
BNZ1 on T4L_BNZ1, predicted pIC50 8.89
Caveats
The prediction of the experimental structure of T4L_BNZ1 is not reproduced by the computational prediction.
Per target
Target
Verdict
Summary
Caveat
Written by
T4L_BNZ1
proceed
T4L_BNZ1 is well determined, with high confidence scores for all the computational methods used to predict its structure. BNZ1 is not specified as a ligand class, and there is no interaction analysis available to evaluate its binding interactions with T4L.
The prediction of the experimental structure of T4L_BNZ1 is not reproduced by the computational prediction.
