New Developments in Medicinal Chemistry

Volume: 2

Abstract

Most drug candidate failures during clinical trials occur due to inappropriate ADMET properties. In this way, there is a major concern to identify possible ADMET failures during the early stages of drug design projects and optimize such properties in order to reduce time and costs. In silico ADMET predictions comprise various strategies that play a central role when considering the task of profiling lead compounds regarding potential ADMET failures. We will discuss the computational strategies, methods and softwares used, actually, to profile ADMET and how they could be helpful during drug design.


Keywords: Absorption, ADME properties, bioavailability, distribution, drug design, excretion, hydrogen bond acceptors, hydrogen bond donors, in silico predictions, Ionization constant, lipophilicity, LogP, metabolism, rule of five, software, solubility, toxicity.

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      • 11. app/Models/ContentAccess.php:647
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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 <= 309725698 and j.to_ip >=309725698 )) and ((j.from_date <= 1739847397 and j.to_date >= 1739847397 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 6760) 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 <= 309725698 and j.to_ip >=309725698 )) and ((j.from_date <= 1739847397 and j.to_date >= 1739847397 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 6760) 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 <= 309725698 and j.to_ip >=309725698 )) and ((j.from_date <= 1739847397 and j.to_date >= 1739847397 and j.perpetual= 0) or (j.from_date is null and j.to_date is null and j.perpetual= 1)) and j.chapter_id = 6760)
      680μsalphaeurekaselec_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` = 1536 and `b`.`banner_from_date` <= 1739847397 and `b`.`banner_to_date` >= 1739847397 and `b`.`banner_status` = 'A' order by `b`.`banner_id` desc
      1.11msalphaeurekaselec_live_10_06_2022Banner.php#95
      Bindings
      • 0: 1
      • 1: B
      • 2: 1536
      • 3: 1739847397
      • 4: 1739847397
      • 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='cb528a3f2686e2d9d27641f705ccdb2c'
      250μsalphaeurekaselec_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
    17Keywords.php#?
    App\Models\Chapter
    1Chapter.php#?
    App\Models\Ebook
    1Ebook.php#?
        _token
        Yli2esBqdZuuLlg0qrNtGxkhs5G04RIGQaowLN0l
        uc_cart_id
        cb528a3f2686e2d9d27641f705ccdb2c
        _previous
        array:1 [ "url" => "https://alpha.eurekaselect.com/chapter/6760" ]
        _flash
        array:2 [ "old" => [] "new" => [] ]
        PHPDEBUGBAR_STACK_DATA
        []
        path_info
        /chapter/6760
        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:17 [ "x-https" => array:1 [ 0 => "1" ] "host" => array:1 [ 0 => "alpha.eurekaselect.com" ] "priority" => array:1 [ 0 => "u=0, i" ] "cookie" => array:1 [ 0 => "wayfindertarget=eyJpdiI6InVvRU5aRkRkMVJKQ003WXJMY3g0bVE9PSIsInZhbHVlIjoidkdMcDlGOE1QZ3dPZjFjMThUQ1N3STQ4WmJCY1kwamo3dVoxV1pZSFUxNjMyclpVUFMzTjdERldNNm5WWmlRMGdqbk9KUUVLRmRNT0dqNkhKYmFkZlE9PSIsIm1hYyI6ImIxOGZiNGJhY2IxZmNmNGI3NDVhZjA1ODY3MTY1N2U1NDAwM2ZlNjJjMWQzYzlmZWE0YjNiOGRkOTcyNjE4ZWYiLCJ0YWciOiIifQ%3D%3D; XSRF-TOKEN=eyJpdiI6IlJWSGZjM3EzaWtVOVdHYlYxWHNGckE9PSIsInZhbHVlIjoidDZ0NWJtZG41SU4vbXJ6NkxnRERLTWU2cUs2dVk5amQ5MDFvZ2I2V1hjTVFBc2x3ZW5OMkJVTUR6WlB4eHFOV0RYMzVtUXlxZ0RuWnFEUStZbUk3elNWc0xLYkRmSEpqUGlJWWlMY2Uzb3g0R01McDF0WXIyWUdPZ0U5QmVHVnkiLCJtYWMiOiIzOTVjMjQwZThmMzk2MmU5YmE4YTE1OTdiZmU5ZDVkOWY3Y2QyZmViOTQzNzdjMGFiYjkxMjcwMDNjNjQ0Y2Q4IiwidGFnIjoiIn0%3D; alphaeurekaselectnet_session=eyJpdiI6ImV4cWdaYTcxamFoWTJNU0s1SFdZZ1E9PSIsInZhbHVlIjoiVEZsQmVpVnlGTE9Tekg5dUExakVPUEJKZkwrMDZWSmdhWVpIVUg0Tk9VSkQ0dEcyc09abG1NUFl2K1JWbmlFa3dQeHg1OUlUb2t3ZVJadFJ3OTNZT2lTM0hKYUc0d3dWcStWK1RvMks4dFRFL1g3L29UMlFMbHRCTmtueTVoTm8iLCJtYWMiOiIwZjFmYTVhNzkwMzY2ZDM3Mzc2NjNhYThkYzVjZDMzMTg1YmZmZDMyNjFiNGIxYzQxMjU1NDExOGMyMjlmM2RlIiwidGFnIjoiIn0%3Dwayfindertarget=eyJpdiI6InVvRU5aRkRkMVJKQ003WXJMY3g0bVE9PSIsInZhbHVlIjoidkdMcDlGOE1QZ3dPZjFjMThUQ1N3STQ4WmJCY1kwamo3dVoxV1pZSFUxNjMyclpVUFMzTjdERldNNm5WWmlRMGdq" ] "accept-encoding" => array:1 [ 0 => "gzip, deflate, br, zstd" ] "sec-fetch-dest" => array:1 [ 0 => "document" ] "sec-fetch-user" => array:1 [ 0 => "?1" ] "sec-fetch-mode" => array:1 [ 0 => "navigate" ] "sec-fetch-site" => array:1 [ 0 => "none" ] "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" ] "sec-ch-ua-platform" => array:1 [ 0 => ""Windows"" ] "sec-ch-ua-mobile" => array:1 [ 0 => "?0" ] "sec-ch-ua" => array:1 [ 0 => ""HeadlessChrome";v="129", "Not=A?Brand";v="8", "Chromium";v="129"" ] "cache-control" => array:1 [ 0 => "no-cache" ] "pragma" => array:1 [ 0 => "no-cache" ] ]
        request_cookies
        0 of 0
        array:3 [ "wayfindertarget" => null "XSRF-TOKEN" => "Yli2esBqdZuuLlg0qrNtGxkhs5G04RIGQaowLN0l" "alphaeurekaselectnet_session" => "kp5HvzVuXGq6hLhBkVBAyAktiRd0FhBEmkZe5STz" ]
        response_headers
        0 of 0
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        session_attributes
        0 of 0
        array:5 [ "_token" => "Yli2esBqdZuuLlg0qrNtGxkhs5G04RIGQaowLN0l" "uc_cart_id" => "cb528a3f2686e2d9d27641f705ccdb2c" "_previous" => array:1 [ "url" => "https://alpha.eurekaselect.com/chapter/6760" ] "_flash" => array:2 [ "old" => [] "new" => [] ] "PHPDEBUGBAR_STACK_DATA" => [] ]
        ClearShow all
        Date ↕MethodURLData
        #12025-02-18 02:56:37GET/chapter/67601121919