Matched Molecular Pairs as a Medicinal Chemistry Tool
Bibliographic record
Abstract
ADVERTISEMENT RETURN TO ISSUEPerspectiveNEXTMatched Molecular Pairs as a Medicinal Chemistry ToolMiniperspectiveEd Griffen‡, Andrew G. Leach*§, Graeme R. Robb§, and Daniel J. Warner∥View Author Information‡ Oncology Innovative Medicines Unit, AstraZeneca Pharmaceuticals, Mereside, Alderley Park, Macclesfield, SK10 4TG, U.K.§ Cardiovascular and Gastrointestinal Innovative Medicines Unit, AstraZeneca Pharmaceuticals, 30S373 Mereside, Alderley Park, Macclesfield, SK10 4TG, U.K.∥ Department of Medicinal Chemistry, AstraZeneca R&D Montreal, Montreal, Quebec, H4S 1Z9, CanadaPhone: +44 1625 231853. E-mail: [email protected]Cite this: J. Med. Chem. 2011, 54, 22, 7739–7750Publication Date (Web):September 22, 2011Publication History Received14 April 2011Published online22 September 2011Published inissue 24 November 2011https://doi.org/10.1021/jm200452dCopyright © 2011 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views7157Altmetric-Citations197LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit Read OnlinePDF (3 MB) Get e-AlertsSUBJECTS:Assays,Mathematical methods,Molecules,Solubility,Structure activity relationship Get e-Alerts
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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 | 0.006 | 0.015 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.005 | 0.003 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.004 | 0.006 |
| Open science | 0.003 | 0.005 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.234 | 0.100 |
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".