Dauricine was taken as a lead compound and the Q-model information cluster analysis was employed for the computer-aided molecular design.
以蝙蝠葛碱为先导化合物，采用Q型信息群分法，进行计算机辅助系列设计。
Group contribution method can be used not only to estimate the properties of compounds, but also in computer-aided molecular design (CAMD).
利用基团贡献法可预测化合物的性质，还能用于化合物的计算机辅助分子设计(CAMD)。
Computer-aided molecular design (CAMD) is now an uprising subject in medicinal chemistry among which structure-based rational drug design is attracting more and more attention.
计算机辅助药物分子设计近年来已成为新药创制的重要手段。 基于结构的合理药物分子设计则是多学科交互融合和渗透的体现。
The methodology and design steps for the computer aided molecular design are given, a computer program is developed.
给出了系统的设计方法和设计步骤，并编制了相应的计算机程序。
METHODS: Docking algorithm of computer aided molecular design as described in this paper.
方法：计算机辅助药物设计的分子对接方法。
METHODS: Docking algorithm of computer aided molecular design as described in this paper.
方法：计算机辅助药物设计的分子对接方法。
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