電腦分子模擬於藥物設計上之應用

The Application of Computer-Aided Molecular Modeling in Drug Design

10.6623/chem.1994033

楊志平(Chih-Ping Yang)

化學

52卷2期（1994 / 06 / 01）

251 - 260

繁體中文

藥物設計是新藥物開發中非常重要的一個步驟。以已知具生物活性的巨分子結構為目標，利用電腦分子模擬方法建立其三維模型，再利用此一模型輔助藥物設計工作，已成為藥物化學中極為活躍的一個研究領域。本文將就以下數點討論：(一)分子模擬計算工具；(二)分子模擬視算工具；(三)藥物設計上之應用；(四)未來展望。

Rational drug design is one of the most important step in the new drug development. Starting from the known structures of target biological macromolecules, computer-aided molecular modeling has been employed in drug design extensively. The major part of this review will focus on (1) computational tools, (2) visualization, (3) applications and (4) future trends.