Matched Molecular Pairs as a Medicinal Chemistry Tool
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
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
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.029 | 0.000 |
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 it