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Free-Wilson方法又称de novo法。它是用数学式定量表示药物化学结构和生物活性之间相互关系的一种方法。该法包括经典Free-Wilson方法及它的改良方法——Cam-marata方法和Fujita-Ban方法。一、经典Free-Wilson模型及其应用 1964年Free-Wilson提出化合物生物活性的“加和性”(Additivity)假设:化合物某位置上取代基的活性贡献不受另一位置上取代基的影响,即母核和各取代基的活性贡献为常数。化合物的生物活性为这些常数之和。
Free-Wilson method is also called de novo method. It is a mathematical method to quantify the relationship between the chemical structure and biological activity of drugs. This method includes the classical Free-Wilson method and its improved methods - Cam-marata method and Fujita-Ban method. First, the classic Free-Wilson model and its application In 1964, Free-Wilson proposed biological activity of the compound “Additivity” (Additivity) Assumption: The compound at a position on the substituent activity contribution from the substituent at another position, That is, the activity contribution of the core and each substituent is constant. The biological activity of a compound is the sum of these constants.