{"id":9152,"date":"2023-06-19T18:03:06","date_gmt":"2023-06-19T16:03:06","guid":{"rendered":"https:\/\/green-gate.eu\/blog\/uncategorized-cs\/hodnoceni-ftalatu-pomoci-toxtree\/"},"modified":"2023-12-17T20:01:41","modified_gmt":"2023-12-17T19:01:41","slug":"hodnoceni-ftalatu-pomoci-toxtree","status":"publish","type":"post","link":"https:\/\/green-gate.eu\/cs\/blog\/je-dobre-vedet\/hodnoceni-ftalatu-pomoci-toxtree\/","title":{"rendered":"Hodnocen\u00ed ftal\u00e1t\u016f pomoc\u00ed Toxtree"},"content":{"rendered":"

[et_pb_section fb_built=“1″ admin_label=“section“ _builder_version=“4.16″ global_colors_info=“{}“][et_pb_row admin_label=“row“ _builder_version=“4.16″ background_size=“initial“ background_position=“top_left“ background_repeat=“repeat“ global_colors_info=“{}“][et_pb_column type=“4_4″ _builder_version=“4.16″ custom_padding=“|||“ global_colors_info=“{}“ custom_padding__hover=“|||“][et_pb_text _builder_version=“4.23″ _module_preset=“default“ hover_enabled=“0″ global_colors_info=“{}“ sticky_enabled=“0″]<\/p>\n

O co jde? \ud83e\udd14<\/h3>\n

V tomto blogov\u00e9m \u010dl\u00e1nku v\u00e1m uk\u00e1\u017eeme p\u0159\u00edklad, jak zhodnotit ftal\u00e1t (nebo jakoukoli jinou l\u00e1tku, o kter\u00e9 byste mo\u017en\u00e1 m\u011bli v\u011bd\u011bt v\u00edce!) pomoc\u00ed Toxtree, abyste si to mohli vyzkou\u0161et sami. V\u0161e, co budete pot\u0159ebovat, je PC nebo notebook a chu\u0165 nau\u010dit se n\u011bco nov\u00e9ho! \ud83d\ude01 All you will need is a PC or laptop and the will to learn something new. <\/p>\n

V\u00edce informac\u00ed o ftal\u00e1tech naleznete v \u010dl\u00e1nku o ftal\u00e1tech v kosmetice<\/a>.<\/p>\n

V\u00edce informac\u00ed o Toxtree & QSAR naleznete v \u010dl\u00e1nku na blogu o QSAR<\/a> nebo ve 3. kapitole G-knihy<\/a>.<\/h5>\n

Krok 1: Syst\u00e9m<\/h3>\n

Prvn\u00edm krokem, kter\u00fd mus\u00edte ud\u011blat p\u0159ed zah\u00e1jen\u00edm, je sta\u017een\u00ed softwaru, kter\u00fd budeme pou\u017e\u00edvat. Vyhledejte Toxtree (nebo pou\u017eijte tento odkaz<\/a> \ud83d\ude0b) a st\u00e1hn\u011bte si nejnov\u011bj\u0161\u00ed verzi. Pokud pou\u017e\u00edv\u00e1te Windows, m\u016f\u017eete si st\u00e1hnout Windows installer, pokud pou\u017e\u00edv\u00e1te Linux nebo IOS, st\u00e1hn\u011bte ZIP archive a v obou p\u0159\u00edpadech postupujte podle instrukc\u00ed instal\u00e1tor\u016f.<\/p>\n

[\/et_pb_text][et_pb_image src=“https:\/\/green-gate.eu\/wp-content\/uploads\/2023\/06\/Toxtree-1.png“ title_text=“Toxtree 1″ admin_label=“Image“ _builder_version=“4.21.0″ _module_preset=“32fecfd5-025d-42fc-9828-d86bb0da2821″ global_colors_info=“{}“][\/et_pb_image][et_pb_text _builder_version=“4.21.0″ _module_preset=“default“ global_colors_info=“{}“]<\/p>\n

\u017de instalace prob\u011bhla \u00fasp\u011b\u0161n\u011b zjist\u00edte tak, \u017ee se p\u0159i spu\u0161t\u011bn\u00ed aplikace otev\u0159e toto okno:<\/p>\n

[\/et_pb_text][et_pb_image src=“https:\/\/green-gate.eu\/wp-content\/uploads\/2023\/06\/Toxtree-2.png“ title_text=“Toxtree 2″ _builder_version=“4.21.0″ _module_preset=“32fecfd5-025d-42fc-9828-d86bb0da2821″ global_colors_info=“{}“][\/et_pb_image][et_pb_text _builder_version=“4.21.0″ _module_preset=“default“ global_colors_info=“{}“]<\/p>\n

Krok 2: K\u00f3d SMILES<\/h3>\n

S nainstalovan\u00fdm softwarem m\u016f\u017eeme nyn\u00ed p\u0159ej\u00edt k hled\u00e1n\u00ed SMILES k\u00f3du chemick\u00e9 l\u00e1tky, kterou chceme vyhodnotit.<\/p>\n

SMILES je zkratka pro \u201cSimplified Molecular Input Line Entry System\u201d, v \u010de\u0161tin\u011b \u201eZjednodu\u0161en\u00fd vstupn\u00ed molekul\u00e1rn\u00ed linkov\u00fd vstupn\u00ed syst\u00e9m\u201c, co\u017e je zp\u016fsob, jak zapsat molekul\u00e1rn\u00ed vzorec slou\u010deniny.<\/p>\n

Pro n\u00e1\u0161 p\u0159\u00edklad budeme hledat k\u00f3d SMILES dibutyl-ftal\u00e1tu (DBP). Za\u010dneme t\u00edm, \u017ee zam\u00ed\u0159\u00edme na webov\u00e9 str\u00e1nky PubChema<\/a> a nap\u00ed\u0161eme n\u00e1zev na\u0161\u00ed slou\u010deniny, v tomto p\u0159\u00edpad\u011b dibutyl-ftal\u00e1tu, a stisknut\u00edm kl\u00e1vesy Enter a vybereme vhodn\u00fd v\u00fdsledek vyhled\u00e1v\u00e1n\u00ed. <\/p>\n

Objev\u00ed se cel\u00fd popis slou\u010deniny a na stran\u011b CONTENTS menu, neboli nab\u00eddka obsahu. V nab\u00eddce CONTENTS vyhled\u00e1me v\u00fdraz \u201eCanonical SMILES\u201c, jak je zn\u00e1zorn\u011bno na obr\u00e1zku n\u00ed\u017ee, a zkop\u00edrujeme \u0159et\u011bzec p\u00edsmen a znak\u016f:<\/p>\n

[\/et_pb_text][et_pb_image src=“https:\/\/green-gate.eu\/wp-content\/uploads\/2023\/06\/Toxtree-3.png“ title_text=“Toxtree 3″ _builder_version=“4.21.0″ _module_preset=“32fecfd5-025d-42fc-9828-d86bb0da2821″ global_colors_info=“{}“][\/et_pb_image][et_pb_text _builder_version=“4.23″ _module_preset=“default“ global_colors_info=“{}“]<\/p>\n

Step 3: \u010cas na anal\u00fdzu<\/h3>\n

Za\u010dneme t\u00edm, \u017ee do horn\u00edho vyhled\u00e1vac\u00edho pole vlo\u017e\u00edme k\u00f3d SMILES a stiskneme GO!<\/p>\n

[\/et_pb_text][et_pb_image src=“https:\/\/green-gate.eu\/wp-content\/uploads\/2023\/06\/Toxtree-4.png“ title_text=“Toxtree 4″ _builder_version=“4.21.0″ _module_preset=“32fecfd5-025d-42fc-9828-d86bb0da2821″ global_colors_info=“{}“][\/et_pb_image][et_pb_text _builder_version=“4.21.0″ _module_preset=“default“ global_colors_info=“{}“]<\/p>\n

To zm\u011bn\u00ed l\u00e1tku, na kterou se d\u00edv\u00e1me, a zobraz\u00ed i vhodnou 2D molekul\u00e1rn\u00ed strukturu. <\/p>\n

Je d\u016fle\u017eit\u00e9 zm\u00ednit, \u017ee p\u0159ed odhadem toxicity mus\u00edme vybrat vhodn\u00fd decision tree, \u010desky \u201erozhodovac\u00ed strom\u201c. Decision trees jsou soubory pravidel a algoritm\u016f, kter\u00e9 podle zn\u00e1m\u00fdch v\u00fdzkum\u016f funk\u010dn\u00edch skupin ur\u010duj\u00ed, zda je l\u00e1tka toxick\u00e1 \u010di nikoli.K jednotliv\u00fdm decision trees se dostaneme kliknut\u00edm na ikonu \u201eMethod\u201c v horn\u00ed li\u0161t\u011b a vybr\u00e1n\u00edm mo\u017enosti \u201e \ud83e\udde9 Select a decision tree\u201c. <\/p>\n

Vzhledem k tomu, \u017ee existuje n\u011bkolik decision trees pro odhad toxicity, mus\u00edme naj\u00edt ka\u017ed\u00fd zvl\u00e1\u0161\u0165. V na\u0161em p\u0159\u00edpad\u011b budeme testovat na genotoxicitu a kancerogenitu s p\u0159\u00edslu\u0161n\u00fdm \u201estromem\u201c tak, jak je uk\u00e1z\u00e1no n\u00ed\u017ee: <\/p>\n

[\/et_pb_text][et_pb_image src=“https:\/\/green-gate.eu\/wp-content\/uploads\/2023\/06\/Toxtree-5.png“ title_text=“Toxtree 5″ _builder_version=“4.21.0″ _module_preset=“32fecfd5-025d-42fc-9828-d86bb0da2821″ global_colors_info=“{}“][\/et_pb_image][et_pb_text _builder_version=“4.21.0″ _module_preset=“default“ global_colors_info=“{}“]<\/p>\n

Po v\u00fdb\u011bru jsme p\u0159esm\u011brov\u00e1ni na hlavn\u00ed okno, kde klikneme na Estimate. Pokud se otev\u0159e dal\u0161\u00ed okno, nen\u00ed t\u0159eba do n\u011bj nic zad\u00e1vat, sta\u010d\u00ed stisknout confirm\/OK. Po dokon\u010den\u00ed n\u00e1m zv\u00fdrazn\u011bn\u00e9 v\u00fdsledky uk\u00e1\u017eou odhadovanou kategorii l\u00e1tky. Pokud jde o n\u00e1\u0161 dibutyl-ftal\u00e1t, algoritmus se rozhodl upozornit na negenotoxickou karcinogenitu. <\/p>\n

[\/et_pb_text][et_pb_image src=“https:\/\/green-gate.eu\/wp-content\/uploads\/2023\/06\/Toxtree-6.png“ title_text=“Toxtree 6″ _builder_version=“4.21.0″ _module_preset=“32fecfd5-025d-42fc-9828-d86bb0da2821″ global_colors_info=“{}“][\/et_pb_image][et_pb_text _builder_version=“4.23″ _module_preset=“default“ global_colors_info=“{}“]<\/p>\n

Dok\u00e1zali jsme to!<\/p>\n

Zjistili jsme genotoxick\u00fd potenci\u00e1l l\u00e1tky.<\/p>\n

Nyn\u00ed v\u00e1m doporu\u010dujeme, abyste to zkusili s r\u016fzn\u00fdmi p\u0159\u00edsadami, kter\u00e9 najdete uveden\u00e9 na kosmetick\u00fdch p\u0159\u00edpravc\u00edch, kter\u00e9 u sebe doma najdete.<\/p>\n

Tak\u00e9 m\u016f\u017eete zkusit zm\u011bnit nastaven\u00ed na r\u016fzn\u00e9 decision trees a hledat dal\u0161\u00ed, potenci\u00e1ln\u011b toxick\u00e9 vlastnosti v\u011bc\u00ed, kter\u00e9 ka\u017ed\u00fd den pou\u017e\u00edv\u00e1te.<\/p>\n

[\/et_pb_text][\/et_pb_column][\/et_pb_row][\/et_pb_section]<\/p>\n","protected":false},"excerpt":{"rendered":"

Zjist\u011bte toxick\u00fd potenci\u00e1l l\u00e1tky pomoc\u00ed voln\u011b u\u017eivatelsky p\u0159\u00edv\u011btiv\u00e9ho softwaru.<\/p>\n","protected":false},"author":11,"featured_media":7108,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_et_pb_use_builder":"on","_et_pb_old_content":"","_et_gb_content_width":"","_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"categories":[90],"tags":[],"ppma_author":[166],"yoast_head":"\nHodnocen\u00ed ftal\u00e1t\u016f pomoc\u00ed Toxtree - GreenGate<\/title>\n<meta name=\"description\" content=\"Zjist\u011bte toxick\u00fd potenci\u00e1l l\u00e1tky pomoc\u00ed voln\u011b u\u017eivatelsky p\u0159\u00edv\u011btiv\u00e9ho softwaru.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/green-gate.eu\/cs\/blog\/je-dobre-vedet\/hodnoceni-ftalatu-pomoci-toxtree\/\" \/>\n<meta property=\"og:locale\" content=\"cs_CZ\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Hodnocen\u00ed ftal\u00e1t\u016f pomoc\u00ed Toxtree - 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