论文部分内容阅读
大环化合物的发现犹如一缕春风拂过药物化学领域，大环药物研究应运而生，并逐渐遍地生花。迄今为止，已有超过100种大环药物处于上市或在研阶段[1]。
大环化合物在不同极性溶剂下的构象分布:计算模拟和NMR验证
【摘 要】
：
大环化合物的发现犹如一缕春风拂过药物化学领域，大环药物研究应运而生，并逐渐遍地生花。迄今为止，已有超过100种大环药物处于上市或在研阶段[1]。
【机 构】
：
中国科学院上海药物研究所,药物发现与设计中心,中国科学院受体结构与功能重点实验室,上海市祖冲之路555号,201203;中国科学院大学,北京市玉泉路19号(甲),100049
【出 处】
：
2019中国化学会第十五届全国计算(机)化学学术会议
【发表日期】
：
2019年3期
其他文献
In target-based drug design,a small molecule is designed to bind selected target(s)and makes a strong and enduring effect safely in vivo.
会议
Acetyl-CoA carboxylase(ACCase)catalyzes the conversion of acetyl-CoA to malonyl-CoA which is the first step of the synthesis of fatty acids in plant metabolism.
The proton exchange membrane(PEM)is a crucial constituent of polymer electrolyte membrane fuel cells(PEMFCs).
The outer membrane(OM)is the first defence for Gram-negative bacteria against their environments making it important in strain improvement for sustainable biobutanol production1-2.
Natural product has long been used in the medical field.As an important source of new drugs,natural product remains essential to the pharmaceutical industry.
As a member of fatty acids transporter family,the heart fatty acid binding proteins(H-FABP)responses for many important biological activities such as energy supply,lipid metabolism,signal transduction
“Molecular scaffold” is one of the most important and widely used concept in medicinal chemistry.
阿片类药物在镇痛药市场中一直占据着主要的份额，其镇痛活性优于其他镇痛药，因此在麻醉和医疗方面有极为普遍的使用，其中芬太尼类化合物活性强相对安全性也较高。
Hepatotoxicity is a major cause of drug withdrawal from the market.To reduce the drug attrition induced by hepatotoxicity,an accurate and efficient hepatotoxicity prediction system must be constructed