To accelerate the discovery of anti-HCV agents,virtual screening targeting HCV NS3 helicase was performed in our work.
为了加速寻找抗HCV药物的过程，我们以HCV NS3解旋酶为靶点，进行了计算机虚拟筛选的研究。
参考来源 - 1. 基于靶酶结构的HCV NS3解旋酶抑制剂的虚拟筛选及分子生物学活性评价 2. 真菌03Then, we jointed our data with the receptor CETP in the software FlexX. After the suppositional screening, we graded them, and we found a potential compound called resveratrol.
然后应用FlexX软件用与降血脂有关的受体CETP(胆固醇酯酶转运蛋白)与我们建立的小分子数据库进行虚拟筛选,进行评分,发现有潜力的化合物结构白藜芦醇。
参考来源 - 基于植物天然成分的降血脂药物的研发Based on computer-aided virtual screening,3-styrylindole derivatives are highly potential to inhibit HIV-1 protease.
基于计算机辅助药物虚拟筛选,预测3-苯乙烯基吲哚类化合物对HIV蛋白酶的抑制活性较高。
参考来源 - 3·2,447,543篇论文数据，部分数据来源于NoteExpress
药物靶标的虚拟筛选结果为合成及活性研究提供了依据。
Therefore, these virtual screening results provide some useful information for the further research.
课程还包括了在虚拟筛选和化学库的设计计算使用的概述。
The course also includes an overview of the use of computational chemistry in virtual screening and library design.
虚拟筛选过程将产生大量复杂的中间数据，对这些数据的有效管理是下阶段新药研发的基础。
A large amount of complex data will be produced in virtual screening and the effective management of these data is the basis of next research in drug discovery.
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