DrugBank Online: A How‐to Guide
Bibliographic record
Abstract
This chapter provides an overview of the DrugBank database, with a focus on the data and tools freely available as a part of DrugBank Online. The chapter begins with a brief introduction to modern drug discovery and the opportunities afforded by, and challenges associated with, computational methods. It goes on to highlight the breadth of data contained within DrugBank using key datasets as examples. The practical use of DrugBank Online is demonstrated via several general protocols and examples of their applications, followed by a discussion of the use of DrugBank in the context of machine learning. The chapter concludes by highlighting some of the research and insights facilitated by DrugBank data to date, along with future opportunities for DrugBank and drug discovery as a whole.
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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 | 0.008 | 0.026 |
| Meta-epidemiology (narrow) | 0.001 | 0.002 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.007 | 0.008 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.009 | 0.011 |
| Open science | 0.004 | 0.007 |
| Research integrity | 0.003 | 0.005 |
| Insufficient payload (model declined to judge) | 0.240 | 0.290 |
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".