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Modifications in QSAR Toolbox v2.3

Modifications in QSAR Toolbox v2.3. Modifications in Toolbox v2.3. Profiling Metabolism Databases Import/export Other modifications Bug fixes. Profiling. The total number of the profilers in Toolbox 2.3 is 37. Below are presented the updated and new profilers:. Profiling.

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Modifications in QSAR Toolbox v2.3

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  1. Modifications in QSAR Toolbox v2.3

  2. Modifications in Toolbox v2.3 • Profiling • Metabolism • Databases • Import/export • Other modifications • Bug fixes The OECD QSAR Toolbox for Grouping Chemicals into Categories

  3. Profiling The total number of the profilers in Toolbox 2.3 is 37. Below are presented the updated and new profilers: The OECD QSAR Toolbox for Grouping Chemicals into Categories

  4. Profiling • Modifications in the updated profilers include corrections in: • some of the category names • some of the structural boundaries • supporting justification – help files • Previously presented Mutagenicity/Carcinogenicity alerts by Benigni/Bossaprofiler was split to Carcinogenicity (genotox and nongenotox) alerts by ISS and In vitro mutagenicity (Ames test) alerts by ISS • Each of the extended versions of Organic functional groups and Organic functional groups (nested) is consisting of 464 categories (each of the previous versions include 227 categories) • The “nested” version of the extended OFG profiler is derived automatically • New category informing for Overlapping groups appears in the profiling result from the extended Organic functional groups (nested) – the user can see the groups which are overlapped in the explain form • The previous versions of Organic functional group and Organic functional groups (nested) will be available in Toolbox 2.3 too The OECD QSAR Toolbox for Grouping Chemicals into Categories

  5. Metabolism • Documented • Simulated * Short descriptions of the newly added database with observed metabolism is presented on next slide The OECD QSAR Toolbox for Grouping Chemicals into Categories

  6. Metabolism Observed Mammalian metabolism - Metabolic pathways documented for 100 chemicals with 630 studies in different mammals are stored in a database and available in version 2.3. Short description: The collection includes chemicals with variety of functionalities, aliphatic amines, alkyl and aryl halides, ethers, esters, carbamates, carboxylic acid esters and multifunctional compounds. In vivo and in vitro studies were used to analyze the metabolic fate of chemicals. Metabolic maps with the in vivo studies are predominantly for the collection of studies (347 studies included in 49 maps). Microsomes prevail over the other experimental systems included in the in vitro studies (around 50% of studies). Around 50% of administration routes included the in vivo studies refer to oral route of administration. Different sources including monographs, scientific articles and public web sites were used to compile the database. The OECD QSAR Toolbox for Grouping Chemicals into Categories

  7. Databases The OECD QSAR Toolbox for Grouping Chemicals into Categories

  8. Import/export new features • Support of IUCLID 5.3 (import/export via i5z and web services) • Added IUCLID Web Services logging for easier problem identification • Renamed "Save as" to "Export" in the Profiling editor • Changed horizontal export. It separates value and unit into different columns • Changed vertical export to separate value from unit. Unit is now in the "Unit" field of the metadata header. • Changed export form datamatrix popup - it now selects all sub-nodes. The OECD QSAR Toolbox for Grouping Chemicals into Categories

  9. Import/export new features • Fixed repainting of columns in vertical import • Added Duration field for some IUCLID mappings • Added "Save to file…" feature to import report form for IUCLID import as well as generic import • Added check for LIST-CLOSED fields during IUCLID5 export The OECD QSAR Toolbox for Grouping Chemicals into Categories

  10. Other new features • EPIWin v4.10 instead v4.00 is included • All databases are pre-calculated with ChemAxon module for pKa • Optimized caching of profiling (faster profiling) • Faster gather data on server version. • Input by chemical list - if some of the identifiers (CAS or SMILES) is missing the system asks the user to search in the database by the other • Profile statistic: now user can group by category • Gap Filling module registers any kind of data points removals not described by the prediction domain • TPRF introduces a new item in section 4.2. "Unambiguous algorithm (OECD Principle 2)", which reports the above data points removals • The domain of any newly created model could be saved as a profiler category • Added points count to "Possible data inconsistency" form • Changed data gather prompt behavior. It now only asks once • Changed the Add/Remove of prediction to be accurately reflected by the statistics • Added caption to repeating values check form which shows the number of chemicals, groups and data points. The OECD QSAR Toolbox for Grouping Chemicals into Categories

  11. Other new features • Added message after data gather with total data points and chemicals number. • Added scaling for 2D depiction • Disabled is starting of Toolbox two times. Second instance can make wrong ECOSAR profiling • Sub-categorization window – display count of remaining chemicals • Copy information from cells of data matrix • Library with known units is expanded with over 200 new units and their conversion formulas The OECD QSAR Toolbox for Grouping Chemicals into Categories

  12. Bug fixes • HESS database about count of imported data was wrong • After import  of new database show about was very slow ~1minute • Tab order in IUCLID5 Web Services login page • Bug which caused the 2D not to be cleared when clearing the Search clause • Clearing the profiles list • Distorted images by PDF export in reports section are fixed • “Go forward” and “Go last” functionality in Gap Filling are fixed • A bug in QSAR import functionality is fixed • A missing part of the TPRF report (between points 4.2 & 4.4) is restored • Fixed bug where the "Data points" form would not display original data (in case some scale transformation had been applied) • Removed "Multiple dimensions" prompt for QSARs with defined scale and no data The OECD QSAR Toolbox for Grouping Chemicals into Categories

  13. Bug fixes • Fixed repeating values check where some data was not distinguished based on dynamic tree settings. • (Q)SAR ranking function is fixed • Grouping by (UNDEFINED) categories is fixed • Strict category grouping when only part of targets categories are selected is fixed The OECD QSAR Toolbox for Grouping Chemicals into Categories

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