Computational Toxicology for Drug Safety and a Sustainable Environment

Computational Toxicological Approaches for Drug Profiling and Development of Online Clinical Repositories

Author(s): Uzma Afreen, Ushna Afreen and Daraksha Bano * .

Pp: 39-62 (24)

DOI: 10.2174/9789815196986123010006

* (Excluding Mailing and Handling)

Abstract

One of the chief reasons for drug attrition and failure to become a marketed drug is the potential toxicity associated with its administration. Therefore, many drugs encountered in the past reached the last phase of drug development successfully but could not be marketed despite their potential drug-likeness due to their inevitable toxicity properties. This issue can be addressed considerably by employing computational toxicological approaches for predicting the toxicity parameters of a drug candidate before its practical synthesis. Pharmaceutical companies utilise computer-based toxicity predictions at the design stage for identifying lead compounds possessing the least toxic properties, and also at the optimization stage for selecting candidates as potential drugs. This integrative field has been exploited for various applications including hazard and risk prioritization of chemicals and safety screening of drug metabolites. The importance of QSTR models for the computational prediction of toxicity is also discussed in this chapter. Various important and predominant software for in silico toxicity prediction including ADMETox, OSIRIS Property Explorer, TopKat and admetSAR 2.0 are also covered herein. This chapter also discusses various freely accessible online clinical repositories such as BindingDB, PubChem, ChEMBL, DrugBank and ChemNavigator iResearch Library. Therefore, the present chapter focuses on the role played by computational toxicology in the procedure of drug profiling and in establishing freely accessible online clinical repositories.

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      • 13. app/Models/UserAccess/UserAccess.php:1266
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      • 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 <= 309791667 and j.to_ip >=309791667 )) and ((j.from_date <= 1739834970 and j.to_date >= 1739834970 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 21132) 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 <= 309791667 and j.to_ip >=309791667 )) and ((j.from_date <= 1739834970 and j.to_date >= 1739834970 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 21132) 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 <= 309791667 and j.to_ip >=309791667 )) and ((j.from_date <= 1739834970 and j.to_date >= 1739834970 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 21132)
      580μsalphaeurekaselec_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` = 3635 and `b`.`banner_from_date` <= 1739834970 and `b`.`banner_to_date` >= 1739834970 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: 3635
      • 3: 1739834970
      • 4: 1739834970
      • 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='87751b1093463e00a6a3620615411fe3'
      180μsalphaeurekaselec_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\Chapter
    1Chapter.php#?
    App\Models\Ebook
    1Ebook.php#?
        _token
        QL5lgFeosFmEjJtPca6zzssmYgkkmp1KHUYeSTUz
        uc_cart_id
        87751b1093463e00a6a3620615411fe3
        _previous
        array:1 [ "url" => "http://alpha.eurekaselect.com/chapter/21132" ]
        _flash
        array:2 [ "old" => [] "new" => [] ]
        PHPDEBUGBAR_STACK_DATA
        []
        path_info
        /chapter/21132
        status_code
        200
        
        status_text
        OK
        format
        html
        content_type
        text/html; charset=UTF-8
        request_query
        []
        
        request_request
        []
        
        request_headers
        0 of 0
        array:8 [ "accept-encoding" => array:1 [ 0 => "gzip, deflate" ] "accept" => array:1 [ 0 => "text/html,application/xhtml+xml,application/xml;q=0.9,image/avif,image/webp,image/apng,*/*;q=0.8,application/signed-exchange;v=b3;q=0.7" ] "user-agent" => array:1 [ 0 => "Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)" ] "upgrade-insecure-requests" => array:1 [ 0 => "1" ] "cache-control" => array:1 [ 0 => "no-cache" ] "pragma" => array:1 [ 0 => "no-cache" ] "connection" => array:1 [ 0 => "keep-alive" ] "host" => array:1 [ 0 => "alpha.eurekaselect.com" ] ]
        request_cookies
        []
        
        response_headers
        0 of 0
        array:5 [ "content-type" => array:1 [ 0 => "text/html; charset=UTF-8" ] "cache-control" => array:1 [ 0 => "no-cache, private" ] "date" => array:1 [ 0 => "Mon, 17 Feb 2025 23:29:30 GMT" ] "set-cookie" => array:2 [ 0 => "XSRF-TOKEN=eyJpdiI6Im5lUmtsNTBYNzJFQ1E2UnZ3TVBNRmc9PSIsInZhbHVlIjoiNHdka2pzVjJGVSt4aWJmeUlha2JOWnI4ckF5ZHNPWmhBQ3RGV2ZPbWh0MjV3MGo3cmFXVGtyU0k3TUhYNFBEMjRIRFpVNVdyVDVsYXgxbFkzL0ZTOFJDc0RWTGphdzBPZGpFdkpKOEhQeEh0SWZpYk4wakFQYkhFOG1IYmMrMDIiLCJtYWMiOiI3M2UwODBjNjhhOWU2MzAxMWY2NGRkNWUyZTlmOWQ5YjA5OTQ0MGZmNmMxZTBmZDliNWU1ZGVkM2M0ODQ4ZTMzIiwidGFnIjoiIn0%3D; expires=Thu, 20 Feb 2025 11:29:30 GMT; Max-Age=216000; path=/; secure; samesite=laxXSRF-TOKEN=eyJpdiI6Im5lUmtsNTBYNzJFQ1E2UnZ3TVBNRmc9PSIsInZhbHVlIjoiNHdka2pzVjJGVSt4aWJmeUlha2JOWnI4ckF5ZHNPWmhBQ3RGV2ZPbWh0MjV3MGo3cmFXVGtyU0k3TUhYNFBEMjRIRFpVN" 1 => "alphaeurekaselectnet_session=eyJpdiI6InJIR1Y3TVRSSzNkZlM5NkcrYjUycEE9PSIsInZhbHVlIjoiTW1CbGMzeCs5U1N1bHhqZ3BVWndvdlVHQUhBNWl5Q3ZkSVBhNzI2RHhKZjdQa0grMkJQdDgvSXJwNDhuc0FFdWZCUWw3RGp0TlQzNmdoTWlqUmJ6NGR5cG5TeW01dXFoZEwxbDJCQXlFQSsyMWpzUnFMdXkwK1JjUFQ2Z2s4MVgiLCJtYWMiOiIyYzM4ZTYzOTI4YmJmYTFiNGNmNTMyOTJiMjIzZGQxMzQzNjBjZmJlYzU4MmUzY2YxZTRiYzE5ZDNhMDMyODA1IiwidGFnIjoiIn0%3D; path=/; secure; httponly; samesite=laxalphaeurekaselectnet_session=eyJpdiI6InJIR1Y3TVRSSzNkZlM5NkcrYjUycEE9PSIsInZhbHVlIjoiTW1CbGMzeCs5U1N1bHhqZ3BVWndvdlVHQUhBNWl5Q3ZkSVBhNzI2RHhKZjdQa0grMkJQdDgvSXJ" ] "Set-Cookie" => array:2 [ 0 => "XSRF-TOKEN=eyJpdiI6Im5lUmtsNTBYNzJFQ1E2UnZ3TVBNRmc9PSIsInZhbHVlIjoiNHdka2pzVjJGVSt4aWJmeUlha2JOWnI4ckF5ZHNPWmhBQ3RGV2ZPbWh0MjV3MGo3cmFXVGtyU0k3TUhYNFBEMjRIRFpVNVdyVDVsYXgxbFkzL0ZTOFJDc0RWTGphdzBPZGpFdkpKOEhQeEh0SWZpYk4wakFQYkhFOG1IYmMrMDIiLCJtYWMiOiI3M2UwODBjNjhhOWU2MzAxMWY2NGRkNWUyZTlmOWQ5YjA5OTQ0MGZmNmMxZTBmZDliNWU1ZGVkM2M0ODQ4ZTMzIiwidGFnIjoiIn0%3D; expires=Thu, 20-Feb-2025 11:29:30 GMT; path=/; secureXSRF-TOKEN=eyJpdiI6Im5lUmtsNTBYNzJFQ1E2UnZ3TVBNRmc9PSIsInZhbHVlIjoiNHdka2pzVjJGVSt4aWJmeUlha2JOWnI4ckF5ZHNPWmhBQ3RGV2ZPbWh0MjV3MGo3cmFXVGtyU0k3TUhYNFBEMjRIRFpVN" 1 => "alphaeurekaselectnet_session=eyJpdiI6InJIR1Y3TVRSSzNkZlM5NkcrYjUycEE9PSIsInZhbHVlIjoiTW1CbGMzeCs5U1N1bHhqZ3BVWndvdlVHQUhBNWl5Q3ZkSVBhNzI2RHhKZjdQa0grMkJQdDgvSXJwNDhuc0FFdWZCUWw3RGp0TlQzNmdoTWlqUmJ6NGR5cG5TeW01dXFoZEwxbDJCQXlFQSsyMWpzUnFMdXkwK1JjUFQ2Z2s4MVgiLCJtYWMiOiIyYzM4ZTYzOTI4YmJmYTFiNGNmNTMyOTJiMjIzZGQxMzQzNjBjZmJlYzU4MmUzY2YxZTRiYzE5ZDNhMDMyODA1IiwidGFnIjoiIn0%3D; path=/; secure; httponlyalphaeurekaselectnet_session=eyJpdiI6InJIR1Y3TVRSSzNkZlM5NkcrYjUycEE9PSIsInZhbHVlIjoiTW1CbGMzeCs5U1N1bHhqZ3BVWndvdlVHQUhBNWl5Q3ZkSVBhNzI2RHhKZjdQa0grMkJQdDgvSXJ" ] ]
        session_attributes
        0 of 0
        array:5 [ "_token" => "QL5lgFeosFmEjJtPca6zzssmYgkkmp1KHUYeSTUz" "uc_cart_id" => "87751b1093463e00a6a3620615411fe3" "_previous" => array:1 [ "url" => "http://alpha.eurekaselect.com/chapter/21132" ] "_flash" => array:2 [ "old" => [] "new" => [] ] "PHPDEBUGBAR_STACK_DATA" => [] ]
        ClearShow all
        Date ↕MethodURLData
        #12025-02-17 23:29:30GET/chapter/21132112192