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.