{"id":22835,"date":"2026-06-26T13:37:46","date_gmt":"2026-06-26T11:37:46","guid":{"rendered":"https:\/\/www.pmfst.unist.hr\/znanost\/86-fakultetski-seminar-od-fragmenata-do-potencijalnih-lijekova-kvantno-kemijski-dizajn-i-duboko-pojacano-ucenje-u-potrazi-za-inhibitorima-kolinesteraza\/"},"modified":"2026-06-26T13:39:03","modified_gmt":"2026-06-26T11:39:03","slug":"86-fakultetski-seminar-od-fragmenata-do-potencijalnih-lijekova-kvantno-kemijski-dizajn-i-duboko-pojacano-ucenje-u-potrazi-za-inhibitorima-kolinesteraza","status":"publish","type":"post","link":"https:\/\/www.pmfst.unist.hr\/znanost\/86-fakultetski-seminar-od-fragmenata-do-potencijalnih-lijekova-kvantno-kemijski-dizajn-i-duboko-pojacano-ucenje-u-potrazi-za-inhibitorima-kolinesteraza\/","title":{"rendered":"86. Fakultetski seminar &#8211; Od fragmenata do potencijalnih lijekova: kvantno-kemijski dizajn i duboko poja\u010dano u\u010denje u potrazi za inhibitorima kolinesteraza"},"content":{"rendered":"<div class=\"wpb-content-wrapper\">[vc_row][vc_column width=&#8221;2\/3&#8243;][vc_column_text]Zadovoljstvo nam je pozvati vas na <strong>86. Fakultetski seminar 1. 7. 2026. u A1-1 u 14:00 <\/strong>na temu:<br \/>\n<strong>Od fragmenata do potencijalnih lijekova: kvantno-kemijski dizajn i duboko poja\u010dano u\u010denje u potrazi za inhibitorima kolinesteraza<\/strong><br \/>\nkoji \u0107e odr\u017eati prof. dr. sc.<strong>\u00a0Tomica Hrenar <\/strong>sa<strong>\u00a0<\/strong>Prirodoslovno-matemati\u010dkog fakulteta Sveu\u010dili\u0161ta u Zagrebu. Sa\u017eetak i kratki \u017eivotopis predava\u010da\u00a0se nalaze dolje, a u prilogu je plakat za dru\u0161tvene mre\u017ee.<\/p>\n<p><strong>Sa\u017eetak<\/strong><br \/>\nU svrhu identifikacije pojedina\u010dnih ili zdru\u017eenih inhibitora ljudske acetilkolinesteraze (hAChE), ljudske butirilkolinesteraze (hBChE) i konjske butirilkolinesteraze (eqBChE), primijenjeno je kvantno-kemijsko vi\u0161eligandno simultano dokiranje (engl. Quantum-Chemical Multiligand Simultaneous Docking). Dizajn finalnih spojeva, predvi\u0111enih za naknadnu modularnu organsku sintezu, temelji se na strategiji dizajna lijekova pomo\u0107u fragmenata (engl. Fragment-Based Drug Design), koja kombinira vi\u0161e razli\u010ditih malih molekula. Kako bi se pobolj\u0161ala u\u010dinkovitost uzorkovanja u visokodimenzijskom konfiguracijskom prostoru, koji obuhva\u0107a translacijske, rotacijske i konformacijske stupnjeve slobode malih molekula, razvijen je paralelizirani Monte Carlo algoritam dokiranja. Ovaj algoritam implementira pametni generator struktura (engl. Smart Structure Generator) za selekciju konfiguracija te optimizaciju inputa i klasteriranje. Inicijalne entalpije vezanja izra\u010dunane su pomo\u0107u semiempirijskog PM7 Hamiltonijana, koji za organske molekule pru\u017ea superiornije rezultate u usporedbi s ostalim semiempirijskim metodama, no i dalje predstavlja usko grlo prora\u010duna. Kako bi se ovaj problem prevladao, posebno kod vi\u0161eligandnog dokiranja, integrirane su duboke neuronske mre\u017ee (engl. Deep Neural Networks, DNN) koje se treniraju dinami\u010dki (on-the-fly) putem dubokog poja\u010danog u\u010denja. Navedene mre\u017ee zadovoljavaju\u0107e aproksimiraju plohe potencijalne energije, \u010dime se zna\u010dajno smanjuje utro\u0161ak ra\u010dunalnog vremena potreban za odre\u0111ivanje entalpija vezanja. Pokrivenost aktivnog mjesta pra\u0107ena je dinami\u010dki pomo\u0107u funkcija gusto\u0107e vjerojatnosti kako bi se osiguralo adekvatno pretra\u017eivanje konfiguracijskog prostora aktivnog mjesta.<\/p>\n<p><strong>Kratki \u017eivotopis<\/strong><br \/>\nProf. dr. sc. Tomica Hrenar doktorirao je 2003. godine na PMF-u u Zagrebu s temom iz podru\u010dja molekularne dinamike u vibracijskoj analizi te je u vi\u0161e navrata boravio na Institut f\u00fcr Theoretische Chemie, Universit\u00e4t Stuttgart, Njema\u010dka. Od 2022. je u zvanju redovitog profesora u trajnom izboru te je trenutno predstojnik Zavoda za fizikalnu kemiju Kemijskog odsjeka i Pomo\u0107nik pro\u010delnice za financije. Njegova su istra\u017eiva\u010dka podru\u010dja: teorijska kemija, molekularna spektroskopija i strojno u\u010denje. Nositelj je kolegija Fizikalna kemija 1, Molekularna spektroskopija, Kvantna kemija, Kemometrika te Teorijska kemija i umjetna inteligencija. Koautor je u vi\u0161e od 80 znanstvenih radova indeksiranih u bazi Web of Science. Vodio je i trenutno sudjeluje u vi\u0161e znanstvenih projekata.[\/vc_column_text][\/vc_column][vc_column width=&#8221;1\/3&#8243;][mk_image src=&#8221;https:\/\/www.pmfst.unist.hr\/znanost\/wp-content\/uploads\/sites\/29\/2026\/06\/fs_86.jpg&#8221; image_size=&#8221;full&#8221; lightbox=&#8221;true&#8221; hover_image_overlay=&#8221;false&#8221; align=&#8221;center&#8221; margin_bottom=&#8221;10&#8243;][\/vc_column][\/vc_row]\n<\/div>","protected":false},"excerpt":{"rendered":"<p>[vc_row][vc_column width=&#8221;2\/3&#8243;][vc_column_text]Zadovoljstvo nam je pozvati vas na 86. Fakultetski seminar 1. 7. 2026. u A1-1 u 14:00 na temu: Od fragmenata do potencijalnih lijekova: kvantno-kemijski dizajn i duboko poja\u010dano u\u010denje u potrazi za inhibitorima kolinesteraza koji \u0107e odr\u017eati prof. dr. sc.\u00a0Tomica Hrenar sa\u00a0Prirodoslovno-matemati\u010dkog fakulteta Sveu\u010dili\u0161ta u Zagrebu. Sa\u017eetak i kratki \u017eivotopis predava\u010da\u00a0se nalaze dolje, a [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":20467,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[23,2],"tags":[],"poredak":[],"class_list":["post-22835","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-fakultetski-seminari","category-novosti"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.8 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>86. Fakultetski seminar - Od fragmenata do potencijalnih lijekova: kvantno-kemijski dizajn i duboko poja\u010dano u\u010denje u potrazi za inhibitorima kolinesteraza - Znanstvena djelatnost, PMF Split<\/title>\n<meta name=\"robots\" content=\"noindex, follow\" \/>\n<meta property=\"og:locale\" content=\"hr_HR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"86. Fakultetski seminar - Od fragmenata do potencijalnih lijekova: kvantno-kemijski dizajn i duboko poja\u010dano u\u010denje u potrazi za inhibitorima kolinesteraza - Znanstvena djelatnost, PMF Split\" \/>\n<meta property=\"og:description\" content=\"[vc_row][vc_column width=&#8221;2\/3&#8243;][vc_column_text]Zadovoljstvo nam je pozvati vas na 86. Fakultetski seminar 1. 7. 2026. u A1-1 u 14:00 na temu: Od fragmenata do potencijalnih lijekova: kvantno-kemijski dizajn i duboko poja\u010dano u\u010denje u potrazi za inhibitorima kolinesteraza koji \u0107e odr\u017eati prof. dr. sc.\u00a0Tomica Hrenar sa\u00a0Prirodoslovno-matemati\u010dkog fakulteta Sveu\u010dili\u0161ta u Zagrebu. 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