Results Analysis
Performance summary of the SELFIES-Transformer generation, filtering, docking, and candidate-ranking workflow.
Candidate Records
12 displayed
Generation Quality
Validity
100%
Uniqueness
69.88%
Novelty
96.77%
Generated
5,000
Total molecules
Unique
3,494
Filtered unique set
Successfully Docked
198
Completed Vina runs
Filtering Funnel
Generated
5,000100.0%
Unique / Valid
3,49469.9%
Drug-likeness Passed
57511.5%
PAINS/Brenk Passed
3537.1%
Diverse Docking Set
2004.0%
Successfully Docked
1984.0%
Docking Summary
Best Binding Affinity
-10.923kcal/mol
Mean Affinity-8.601 kcal/mol
Median Affinity-8.803 kcal/mol
Top 25% Threshold-9.251 kcal/mol
Best CandidateLigand_0150
Interpretation Notes
The validity, uniqueness, and novelty scores indicate that the generator produced chemically valid and diverse candidate space.
Docking values are computational prioritization signals, not experimental binding evidence. Top candidates should be treated as leads for further validation.