Frontiers in Computational Chemistry

Volume: 2

How to Judge Predictive Quality of Classification and Regression Based QSAR Models?

Author(s): Kunal Roy and Supratik Kar

Pp: 71-120 (50)

DOI: 10.2174/9781608059782115020005

* (Excluding Mailing and Handling)

Abstract

Quantitative structure-activity relationship (QSAR) is a statistical modelling approach that can be used in drug discovery, environmental fate modeling, property and activity prediction of new, untested compounds. Validation has been identified as one of the important steps for checking the robustness and reliability of QSAR models. Various methodological aspects of validation of QSARs have been a subject of strong debate within the academic and regulatory communities. One of the principles (Principle 4) of the Organization for Economic Cooperation and Development (OECD) refers to the need to establish “appropriate measures of goodness-of-fit, robustness and predictivity” for any QSAR model. Validation strategies are recognized decisive steps to check the statistical acceptability and applicability of the constructed models on a new set of data in order to judge the confidence of predictions. Validation is a holistic practice that comprises evaluation of issues such as quality of data, applicability of the model for prediction purpose and mechanistic interpretation in addition to statistical judgment. Validation strategies are largely dependent on various validation metrics. Viewing the importance of QSAR validation approaches and different validation parameters in the development of successful and acceptable QSAR models, we herein focus to have an overview of different traditional as well as relatively new validation metrics used to judge the quality of the regression as well as classification based QSAR models.


Keywords: Applicability domain, OECD, QSAR, randomization, validation, virtual screening.

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      • 13. app/Models/UserAccess/UserAccess.php:1266
      • 14. app/Http/Controllers/ChapterController.php:1518
      • 15. vendor/laravel/framework/src/Illuminate/Routing/Controller.php:54
      • 16. vendor/laravel/framework/src/Illuminate/Routing/ControllerDispatcher.php:43
      • 17. vendor/laravel/framework/src/Illuminate/Routing/Route.php:260
    • (select j.user_access_id,j.volume_id,j.user_id,j.from_ip,j.to_ip,j.type,j.track,"Trial Access" as access_base_text, CASE j.type WHEN 111 THEN true ELSE false END as terms_popup, "S" as content_download_type, null as restricted_user_access_key, null as restricted_user_access_type, CASE j.track WHEN 0 THEN false ELSE true END as tracksAccessByVolume,"chapter" as access_level, j.chapter_id from `user_access_chapter_trail` as `j` inner join `user_access_info` as `info` on `j`.`user_access_id` = `info`.`user_access_id` where ((j.from_ip <= 51137665 and j.to_ip >=51137665 )) and ((j.from_date <= 1739835116 and j.to_date >= 1739835116 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 7222) union (select j.user_access_id,j.volume_id,j.user_id,j.from_ip,j.to_ip,j.type,j.track,"Subscribed" as access_base_text, false as terms_popup, "S" as content_download_type, null as restricted_user_access_key, null as restricted_user_access_type, CASE j.track WHEN 0 THEN false ELSE true END as tracksAccessByVolume,"chapter" as access_level, j.chapter_id from `user_access_chapter_corporate` as `j` inner join `user_access_info` as `info` on `j`.`user_access_id` = `info`.`user_access_id` where ((j.from_ip <= 51137665 and j.to_ip >=51137665 )) and ((j.from_date <= 1739835116 and j.to_date >= 1739835116 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 7222) union (select j.user_access_id,j.volume_id,j.user_id,j.from_ip,j.to_ip,j.type,j.track,"Token Based Access" as access_base_text, false as terms_popup, "R" as content_download_type, j.uc_id as restricted_user_access_key, "v" as restricted_user_access_type, CASE j.track WHEN 0 THEN false ELSE true END as tracksAccessByVolume,"chapter" as access_level, j.chapter_id from `user_access_chapter_token` as `j` inner join `user_access_info` as `info` on `j`.`user_access_id` = `info`.`user_access_id` where ((j.from_ip <= 51137665 and j.to_ip >=51137665 )) and ((j.from_date <= 1739835116 and j.to_date >= 1739835116 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 7222)
      530μsalphaeurekaselec_live_10_06_2022UserAccess.php#1266
      Backtrace
      • 13. app/Models/UserAccess/UserAccess.php:1266
      • 14. app/Http/Controllers/ChapterController.php:1549
      • 15. vendor/laravel/framework/src/Illuminate/Routing/Controller.php:54
      • 16. vendor/laravel/framework/src/Illuminate/Routing/ControllerDispatcher.php:43
      • 17. vendor/laravel/framework/src/Illuminate/Routing/Route.php:260
    • select b.banner_link, b.banner_name, b.banner_script, b.banner_remarks, b.banner_file_name, b.banner_placement, bd.content_type, bd.content_id from `tbl_banner` as `b` inner join `tbl_banner_detail` as `bd` on `bd`.`banner_id` = `b`.`banner_id` inner join `users` as `u` on `u`.`id` = `b`.`updated_by` where `b`.`banner_ebook` = 1 and `bd`.`content_type` = 'B' and `bd`.`content_id` = 1697 and `b`.`banner_from_date` <= 1739835116 and `b`.`banner_to_date` >= 1739835116 and `b`.`banner_status` = 'A' order by `b`.`banner_id` desc
      1.03msalphaeurekaselec_live_10_06_2022Banner.php#95
      Bindings
      • 0: 1
      • 1: B
      • 2: 1697
      • 3: 1739835116
      • 4: 1739835116
      • 5: A
      Backtrace
      • 13. app/Models/Banner.php:95
      • 14. app/Http/helpers.php:404
      • 17. vendor/laravel/framework/src/Illuminate/Filesystem/Filesystem.php:124
      • 18. vendor/laravel/framework/src/Illuminate/View/Engines/PhpEngine.php:58
      • 19. vendor/laravel/framework/src/Illuminate/View/Engines/CompilerEngine.php:73
    • select count(*) as aggregate from `uc_cart_products` where cart_id='679407a074cc605d1ace3cdcf3b3510e'
      200μsalphaeurekaselec_live_10_06_2022Cart.php#271
      Backtrace
      • 15. app/Models/Cart.php:271
      • 16. view::layouts._header:260
      • 18. vendor/laravel/framework/src/Illuminate/Filesystem/Filesystem.php:124
      • 19. vendor/laravel/framework/src/Illuminate/View/Engines/PhpEngine.php:58
      • 20. vendor/laravel/framework/src/Illuminate/View/Engines/CompilerEngine.php:73
    App\Models\Keywords
    6Keywords.php#?
    App\Models\Chapter
    1Chapter.php#?
    App\Models\Ebook
    1Ebook.php#?
        _token
        eeI9S2fSSwR2AUZOfvCR7GrLL5hsrgdgpJzhEjiE
        uc_cart_id
        679407a074cc605d1ace3cdcf3b3510e
        _previous
        array:1 [ "url" => "https://alpha.eurekaselect.com/chapter/7222" ]
        _flash
        array:2 [ "old" => [] "new" => [] ]
        PHPDEBUGBAR_STACK_DATA
        []
        path_info
        /chapter/7222
        status_code
        200
        
        status_text
        OK
        format
        html
        content_type
        text/html; charset=UTF-8
        request_query
        []
        
        request_request
        []
        
        request_headers
        0 of 0
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        request_cookies
        0 of 0
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        response_headers
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        ClearShow all
        Date ↕MethodURLData
        #12025-02-17 23:31:56GET/chapter/7222112198