定量構效關係模型建構方法－以HIV整合酶抑制劑香豆素為例

Quantitative Structure-Activity Relationship Model-An Example of Coumarin Analogs as HIV-IN Inhibitors

李柏堅(Bo-Jian Li) ； 游月琴(Yueh-Chin Yo) ； 林振強(Cheng-Chiang Lin) ； 徐令儀(Ling-Yih Hsu)

《中華科技大學學報》 52期 (2012/07) Pp. 63-73

https://doi.org/10.7095/JCUST.201207.0063

摘要

定量構效關係（QSAR）是一個演算程序，將一批類似的化合物的化學結構進行了定量相關性並以方程式形式表達的過程。例如，生物活性可表達成為對於生物反應達一定的程度之需求濃度，若生物活性以物理、化學參數或結構用數字來表示，形成一種數學方程式關係，這就是所謂定量構效關係。此數學方程式可用來預測生物反應其他化學結構。一般的構效關係之數學形式常表達為：生物活性= f （親水（油）性參數，電子參數，空間參數）

關鍵字

生物活性 ； 定量構效關係

並列摘要

Quantitative structure-activity relationship (QSAR) is the process by which chemical structure is quantitatively correlated with a well defined process, such as biological activity or chemical reactivity. For example, biological activity can be expressed quantitatively as in the concentration of a substance required to give a certain biological response. Additionally, when physicochemical properties or structures are expressed by numbers, one can form a mathematical relationship, or quantitative structure-activity relationship, between the two. The mathematical expression can then be used to predict the biological response of other chemical structures. QSAR's most general mathematical form is:Activity = f (Hydrophobic parameters, Electronic parameters, Steric parameters)

並列關鍵字

biological activity ； QSAR