PhiSiCal-Checkup: A Bayesian framework to validate amino acid conformations within experimental protein structures
Bibliographic record
Abstract
As structural biology and drug discovery depend on high-quality protein structures, assessment tools are essential. We describe a new method for validating amino-acid conformations: "PhiSiCal ([Formula: see text]al) Checkup." Twenty new joint probability distributions in the form of statistical mixture models explain the empirical distributions of dihedral angles [Formula: see text] of canonical amino acids in experimental protein structures. Marginal and conditional probability distributions for subsets of dihedral angles are derived from these joint mixture models. Together, these distributions are employed to measure rapidly the information-theoretic "favorability" of any proposed experimental protein structure. The inferred statistical models and measures overcome several shortcomings and afford improvements over the current state of the art in amino-acid conformation verification. Experimental comparisons are made against current protein conformation verification software. In a number of examples, we pick up outliers that are invisible to current methods. We also calculate, as part of verification, the sensitivity of favorability to small changes in a proposed structure accounting for the precision of coordinates. In some cases a near neighbor of a proposed amino-acid conformation may be either less or more favorable. This raises the question, is the current reliance on fixed "thresholds" for validation a good thing? PhiSiCal-Checkup is freely available for online and offline (open-source) use from https://lcb.infotech.monash.edu.au/phisical/checkup.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.019 | 0.056 |
| Meta-epidemiology (narrow) | 0.002 | 0.002 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.006 | 0.003 |
| Science and technology studies | 0.002 | 0.003 |
| Scholarly communication | 0.004 | 0.003 |
| Open science | 0.006 | 0.004 |
| Research integrity | 0.002 | 0.004 |
| Insufficient payload (model declined to judge) | 0.011 | 0.004 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".