Buehler, Ye, and Jean-Louis Reymond. “Expanding Bioactive Fragment Space with the Generated Database GDB-13s.” Journal of chemical information and modeling vol. 63,20 (2023): 6239-6248. doi:10.1021/acs.jcim.3c01096 版权信息 本文系AIDD Pro接受的外部投稿,文中所述观点仅代表作者本人观点,...
近期,在JCIM发表了一篇题为《Expanding Bioactive Fragment Space with the Generated Database GDB-13s》的文章。在这项研究中,作者通过将分子分解为环和非环片段,分析公共分子数据库和自然产物数据库,以及生物活性数据集,识别生物活性相关的分子片段。此外,作者还分析了分子生成的数据库GDB-13s,以寻找与已知生物活性...
L. Visualisation and Subsets of the Chemical Universe Database Gdb-13 for Virtual Screening. J. Comput.-Aided Mol. Des. 2011, 25, 637-47.Blum, L. C.; van Deursen, R.; Reymond, J. L. Visualisation and subsets of the chemical universe database GDB-...
解决办法: 再次创建一个info数据库,然后通过命令行执行删除drop database info; ③ 登陆mysql数据库时可能会报如下错误: ERROR 2002 (HY000): Can't connect to local MySQL server through socket '/var/lib/mysql/mysql.sock' (2) 解决办法: 启动mysql的守护进程,执行service mysqld start就行了 ④ mysql数...
Standard Colour Database 基本使用: #!/usr/bin/python # -*- coding: utf-8 -*- import wx class ColorDemo(wx.Frame): def __init__(self, parent, title = 'draw rectangle with color'): super(ColorDemo, self).__init__(parent, title = title, size = (250, 150) ) ...
.gdb扩展名主要与GarminMapSourceDatabaseFile(GDB)文件类型和几个版本的GDB(V1、V2和V3)文件格式有关。GDB是由Garmin公司开发的一种私有二进制格式,Garmin公司是GPS(全球定位软件支持)导航解决方案的成熟的顶级开发商和供应商。 .gdb文件是一个GPS数据库文件,其中包含轨迹、航点、路线和其他相关信息,全部以MapSource...
In this study we train RNN with molecular string representations (SMILES) with a subset of the enumerated database GDB-13 (975 million molecules). We show that a model trained with 1 million structures (0.1% of the database) reproduces 68.9% of the entire database after training, when ...
Discovery of nicotinic acetylcholine receptor ligands in the chemical universe database GDB-13Nicotinic acetylcholine receptorNicotineAcetylcholineSmokingLung cancerCHRNA5/A3/B4Despite the known adverse health effects associated with tobacco use, over 45 million adults in the United States smoke. Cigarette ...
Blum LC, Reymond J-L: 970 Million druglike small molecules for virtual screening in the chemical universe database GDB-13. J Am Chem Soc 2009, 131:8732-8733.Blum L. C.; Reymond J.-L. 970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13....
手动安装的过程中,首先要注意安装路径,必须是PostgreSQL的根目录。其次在设置安装组件时,最好选择“Create spatial database”,建立一个模板,以便之后我们据此创建数据库,当然这不是必须的。 1.3 PgAdmin pgAdmin是PostgreSQl的图形化管理工具,win+s搜索后即会开启服务,并在浏览器中打开可视化界面。