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工業技術研究院

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技術名稱: 毒性預測平台

技術簡介

透過CoMFA及CoMSIA分析所建立之客製化化學品毒性預測技術與應用平台,可作為毒性預測用,期望在前期運用此平台來評估新穎化合物之毒性,並減少不必要之實驗與開銷可有效提高目前預測力不高之問題

Abstract

Through the CoMFA and CoMSIA analysis, the customized QSAR models can be the toxicity prediction platforms with higher prediction rate than the default model of in-market product. We expect to assess the toxicity of novel compounds in the earlier stage by using the platform, and reduce unnecessary experiments and costs.

技術規格

模型對訓練組與預測組之毒性預測能力分別在0.7與0.5以上。

Technical Specification

The toxicity predictive abilities of those models for training set and test set are 0.7 and 0.5, respectively.

技術特色

產業現況:毒性相關實驗耗費高: (1)最簡單的一次也需要10萬左右; (2)毒性相關實驗耗時長: 有的可能實驗過程就要半年以上; (3)各國化學品管制日趨嚴格: 美國EPA, 歐盟REACH等; (4)毒性預測技術準確度低: 均<50%, 無法滿足需求 技術現況:(1)準確率取決於所用化合物毒性資料庫中結構的相似度; (2)現有預測技術均為普遍性之預測方法; (3)特定核心結構分子群之預測能力好壞差距甚大; (4)必須以主觀觀點將相關分子進行疊合 技術特色:現有預測技術均為普遍性之預測方法,造成特定核心結構分子群之預測能力好壞差距甚大,必須以主觀觀點將相關分子進行疊合 – 疊合與建模合一程序移轉

應用範圍

1.針對化學品進入國際市場所需符合之相關環保規範進行預測,可應用於其他毒性預測上 2.毒性預測平台之使用,可早期預估毒性,減少開發時的成本,僅挑選毒性低的產品進行註冊所需之相關實驗,進一步降低動物實驗成本與時間

接受技術者具備基礎建議(設備)

Linux系統工作站,QSAR軟體

接受技術者具備基礎建議(專業)

化合物繪製,Linux基礎使用,資料庫使用

技術分類 藥物治療

聯絡資訊

聯絡人:陳廷碩 體外診斷醫材技術組

電話:+886-3-5912143 或 Email:CTS@itri.org.tw

客服專線:+886-800-45-8899

傳真:+886-3-5912444

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