e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design
e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design
复制标题
DOI：
10.1093/bioinformatics/bts186
复制
发表时间：
2012-06-01
期刊：
影响因子：
5.8
通讯作者：
Douguet, Dominique
中科院分区：
文献类型：
--
作者：
Pihan, Emilie;Colliandre, Lionel;Douguet, Dominique
动机：在药物发现领域，旧药的新用途、选择性优化副作用和基于片段的药物设计(FBDD)已被证明是高通量筛选的成功替代方案。E-Drug3D是一个药物的3D化学结构数据库，它提供了几个随时可以筛选的药物和商业药物片段的SD文件的集合。在致力于药物再利用和FBDD的研究中，它们是自然投入。
Motivation: In the drug discovery field, new uses for old drugs, selective optimization of side activities and fragment-based drug design (FBDD) have proved to be successful alternatives to high-throughput screening. e-Drug3D is a database of 3D chemical structures of drugs that provides several collections of ready-to-screen SD files of drugs and commercial drug fragments. They are natural inputs in studies dedicated to drug repurposing and FBDD.