摘要
先导化合物的确定是新药开发链中极其重要的环节。分子对接是药物设计的重要手段,通过分子对接筛选出大量具有生理活性的药物小分子,这些小分子作为先导化合物再经过多轮反复与受体靶标分子进行对接,不断优化结构,最终产生可能成药的候选物。
The determination of lead compounds is an extremely important link in the new drug development chain. Molecular docking is an important means of drug design. Through molecular docking, a large number of drug small molecules with physiological activities are screened out. These small molecules are used as lead compounds and then docked repeatedly with receptor target molecules after many rounds of docking. The structure is constantly optimized to produce potential candidates for proprietary medicines.
出处
《科技创新与应用》
2018年第3期3-4,共2页
Technology Innovation and Application
基金
河套学院自然科学重点项目"利用计算机辅助药物设计原理预测药物靶标及新药开发"(编号:HYZZ201501)
关键词
先导化合物
优化
候选药物
lead compounds
optimization
candidate drugs
