Vote for your favorite mineral in #MinCup25! - Topaz vs. Kyanite
It's a battle of high-pressure colourful beauties of #topaz vs #kyanite. Which can stand the heat of round 1?
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Gramatica, Paola, Sangion, Alessandro (2016) A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology. Journal of Chemical Information and Modeling, 56 (6) 1127-1131 doi:10.1021/acs.jcim.6b00088

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleA Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology
JournalJournal of Chemical Information and Modeling
AuthorsGramatica, PaolaAuthor
Sangion, AlessandroAuthor
Year2016 (June 27)Volume56
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.6b00088Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID14612658Long-form Identifiermindat:1:5:14612658:3
GUID0
Full ReferenceGramatica, Paola, Sangion, Alessandro (2016) A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology. Journal of Chemical Information and Modeling, 56 (6) 1127-1131 doi:10.1021/acs.jcim.6b00088
Plain TextGramatica, Paola, Sangion, Alessandro (2016) A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology. Journal of Chemical Information and Modeling, 56 (6) 1127-1131 doi:10.1021/acs.jcim.6b00088
In(2016, June) Journal of Chemical Information and Modeling Vol. 56 (6) American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Todeschini, Roberto, Ballabio, Davide, Grisoni, Francesca (2016) Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models. Journal of Chemical Information and Modeling, 56 (10) 1905-1913 doi:10.1021/acs.jcim.6b00277
Chirico, Nicola, Gramatica, Paola (2012) Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection. Journal of Chemical Information and Modeling, 52 (8) 2044-2058 doi:10.1021/ci300084j
Chirico, Nicola, Gramatica, Paola (2011) Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient. Journal of Chemical Information and Modeling, 51 (9) 2320-2335 doi:10.1021/ci200211n
Sangion, Alessandro, Gramatica, Paola (2016) PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals. Environmental Research, 147. 297-306 doi:10.1016/j.envres.2016.02.021
Miyao, Tomoyuki, Kaneko, Hiromasa, Funatsu, Kimito (2016) Inverse QSPR/QSAR Analysis for Chemical Structure Generation (fromytox) Journal of Chemical Information and Modeling, 56 (2) 286-299 doi:10.1021/acs.jcim.5b00628
Cortes-Ciriano, Isidro (2016) Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR. Journal of Chemical Information and Modeling, 56 (8) 1576-1587 doi:10.1021/acs.jcim.6b00136
Gramatica, Paola, Cassani, Stefano, Sangion, Alessandro (2016) Are some “safer alternatives” hazardous as PBTs? The case study of new flame retardants. Journal of Hazardous Materials, 306. 237-246 doi:10.1016/j.jhazmat.2015.12.017
Sheridan, Robert P. (2015) The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity. Journal of Chemical Information and Modeling, 55 (6) 1098-1107 doi:10.1021/acs.jcim.5b00110
Gramatica, Paola, Chirico, Nicola, Papa, Ester, Cassani, Stefano, Kovarich, Simona (2013) QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry, 34 (24). 2121-2132 doi:10.1002/jcc.23361
Kabier, Muzammil; Gambacorta, Nicola; Ciriaco, Fulvio; Mastrolorito, Fabrizio; Kumar, Sunil; Mathew, Bijo; Nicolotti, Orazio (2025) PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery. Journal of Chemical Information and Modeling, 65 (8). doi:10.1021/acs.jcim.4c02372
Konovalov, Dmitry A., Sim, Nigel, Deconinck, Eric, Vander Heyden, Yvan, Coomans, Danny (2008) Statistical Confidence for Variable Selection in QSAR Models via Monte Carlo Cross-Validation. Journal of Chemical Information and Modeling, 48 (2) 370-383 doi:10.1021/ci700283s
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 13, 2025 18:09:48
Go to top of page