计算机辅助药物设计(computer aided drug design,CADD)是以计算机化学为基础,通过计算机的模拟、计算和预算药物与受体生物大分子之间的关系,设计和优化先导化合物的方法。计算机辅助药物设计实际上就是通过模拟和计算受体与配体的这种相互作用,进行先导化合物的优化与设计。基于结构的药物设计(SBDD)和基于配体的药物设计(LBDD)是现有的两种通用类型的计算机辅助药物设计方法。
药物发现中的基本CADD工作流程
科缔思生物根据客户需求,提供相关多肽药物的药理活性预测、药效基团研究、药物构效分析、全新药物设计、高通量虚拟筛选及合成数据库设计等CADD技术服务。
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