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PubMed · 16854783

Database composition can affect the structure-activity relationship prediction.

John F Young·Chen-An Tsai·James J Chen·John R Latendresse·Ralph L Kodell
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Abstract

The percent active (A) and inactive (I) chemicals in a database can directly affect the sensitivity (% active chemicals predicted correctly) and specificity (% inactive chemicals predicted correctly) of structure-activity relationship (SAR) analyses. Subdividing the National Center for Toxicological Research (NCTR) liver cancer database (NCTRlcdb) into various A/I ratios, which varied from 0.2 to 5.5, resulted in sensitivity/specificity ratios that varied from 0.1 to 6.5. As percent active chemicals increased (increasing A/I ratio), the sensitivity rose, the specificity decreased, and the concordance (% total chemicals predicted correctly) remained fairly constant. The numbers of chemicals in the various data sets ranged from 187 to 999 and appeared to have no affect on any of the 3 predictors of sensitivity, specificity, or concordance.

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AnimalsCarcinogensDatabases, FactualForecastingHumansLiver NeoplasmsSensitivity and SpecificityStructure-Activity RelationshipXenobioticsJournal Article

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John F Young, Chen-An Tsai, James J Chen, John R Latendresse, Ralph L Kodell. 2006. Database composition can affect the structure-activity relationship prediction.. https://doi.org/10.1080/15287390500468746

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