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)。
Group contribution method can be used not only to estimate the properties of compounds, but also in computer-aided molecular design (CAMD).
药物小分子合成；计算机辅助药物设计；化学生物学。
Structure-based drug molecule design and organic synthesis; Chemical biology.
开发了基于MATLAB环境的辅助农药分子设计计算机系统。
A system of computer aided pesticide molecular designing based on MATLAB was developed as the complementarity of the software named as TRIPOS.
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.
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。
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.
模拟抑制剂与靶标分子的结合作用是计算机辅助药物设计的关键部分。
Modeling interaction between inhibitor and target molecule is a key step in CADD.
模拟抑制剂与靶标分子的结合作用是计算机辅助药物设计的关键部分。
Modeling interaction between inhibitor and target molecule is a key step in CADD.
应用推荐