電腦輔助藥物設計在藥物開發的應用

Computer-Aided Drug Design in Drug Discovery

李冠漢(Kuan-Han Lee)

《化學》 61卷4期 (2003/12) Pp. 655-670

https://doi.org/10.6623/chem.2003060

摘要

藥物開發是一種理論與實際結合的領域，新科技不斷的被引進，希望能縮短整個流程，並降低所耗費的人力、物力與財力。近年來電腦輔助藥物設計的方法有長足的進步，藉由電腦高速的運算能力以及與生技領域的整合，提供研究者更強力的工具與更精確的資訊，能夠在虛擬世界中建構候選藥物，顛覆傳統藥物開發模式。相信在新科技的發展與整合之下，藥物開發將變的更精確、更有效率。本文中將簡述傳統藥物開發流程，也將以藥物化學的觀點對近年來電腦輔助藥物設計的工具及成功的例子做回顧。

關鍵字

藥物開發 ； 電腦輔助藥物設計 ； 循理藥物設計

並列摘要

Drug discovery is almost exclusively an activity of the pharmaceutical industry, and given this industrial background, research in this field is characterized by a combination of the pragmatic and the speculative. Novel methods are embraced with great enthusiasm in the hope of finding shortcut in the hit-or-miss process of discovering leads, but till now the perspective of traditional medicinal chemistry still remains central. Computer-aided drug design has emerged as a powerful technique in drug discovery process. Recent developments in computational approaches such as pharmacophore-based approaches, structure-based approaches, and combinatorial chemistry are threatening to turn tradition upside-down. Rapid advances in drug discovery, brought about through new technologies, will reduce the time and cost of discovering process as well as help us to design better and more efficient drugs. In this review, the traditional approaches to drug discovery are described, and we will attempt to outline the latest computer aided drug design tools that medicinal chemists are currently employing to drug discovery.

並列關鍵字

Drug discovery ； Computer-aided drug design ； Rational drug design