https://enamine.net 关于Enamine REAL数据库 Enamine REAL®数据库(REadily AccesibLe)收集了超过380亿个可在Enamine快速(3-4周)、高可行性(超过80%)、廉价合成的枚举式分子。REAL化合物是通过167种不同的合成方案,将137,000个分子砌块进行并行化学合成而得到的,是Enamine按需设计化合物以最大限度提高合成成功率...
REAL数据库,HAC 29-38 Part 16.64亿种化合物,CXSMILES 获取更多细节 尽管实体化合物数据库规模庞大,但却易于使用。除了 SMILES 和目录 ID 外,您还可以找到每个实体化合物分子的重要理化参数(MW、SLogP、HBA、HBD 等)、结构警报(PAINS、Brenk 和 Eli Lilly medchem 规则)、与 REAL 数据库子集的关系、化学类型...
优化后的模型被用于搜索 Enamine 筛选集合和 REAL 数据库中的类先导部分。衍生药效团的共同特征之一是存在三级/二级氨基。在分析了已知离子通道阻断剂的特异性动机,以及对近期发现的离子通道和 TRPV1 调节剂进行形态转换后,又有一些化合物被添加到了化合物库中。总体药物化学概述确定了化合物库的概况:有利的物理...
REAL Compounds ReadilyAccessibLe (REAL) Database is a vast chemical space of more than1.2 Billionsynthetically accessible drug-like compounds, which is searchable using MadFast tool (similarity, substructure, msec search performance), and orderable atfixed pricesvia EnamineStore.com. ...
EnamineStore - service for online shopping for products supplied by Enamine Ltd; it includes reagents for synthesis (Building Blocks) and screening compounds.
cxsmiles_file_path='F:\\分子数据库\\Enamine_REAL_HAC_11_21_666M_CXSMILES.cxsmiles\\Enamine_REAL_HAC_11_21_666M_CXSMILES.cxsmiles'markdown_file_path='F:\\分子数据库\\smiles_data.md' 6.等待漫长的运行... smiles_list=read_cxsmiles(cxsmiles_file_path)write_to_markdown(smiles_list,ma...
Enamine offers a number of buyer-vendor integration solutions to automate search and/or purchasing of building blocks, screening compounds, fragments, REAL compounds, and other types of chemical products. Available solutions includepunch-out integration,electronic catalog integrationandapplication programming ...
The company’s REAL (REAdilyaccessibLe) concept is based on the careful and knowledge-guided enumeration and selection of compounds that can be confidently produced from the stock building blocks using over 40 validated reactions. The REAL database is available on demand. ...
Tryptophan catabolism is a major metabolic pathway utilized by several professional and non-professional antigen presenting cells to maintain immunological tolerance. Here we report that 3-hydroxy-l-kynurenamine (3-HKA) is a biogenic amine produced via a
化合物库的虚拟筛选 | Enamine 于清华大学专题宣讲成功举办 22 11 月, 2024 衰老生物学国际会议 | 理解衰老、与年龄相关的衰退与疾病 22 11 月, 2024