| 查看: 631 | 回复: 1 | |||
[交流]
如何在药物筛选中鉴别假阳性化合物（2）——From HitGen 已有1人参与
|
|
This article describes a set of 275 rules, developed over an 18-year period, used to identify compounds that may interfere with biological assays, allowing their removal from screening sets. Reasons for rejection include reactivity (e.g., acyl halides), interference with assay measurements (fluorescence, absorbance, quenching), activities that damage proteins (oxidizers, detergents), instability (e.g., latent aldehydes), and lack of druggability (e.g., compounds lacking both oxygen and nitrogen). The structural queries were profiled for frequency of occurrence in druglike and nondruglike compound sets and were extensively reviewed by a panel of experienced medicinal chemists. As a means of profiling the rules and as a filter in its own right, an index of biological promiscuity was developed. The 584 gene targets with screening data at Lilly were assigned to 17 subfamilies, and the number of subfamilies at which a compound was active was used as a promiscuity index. For certain compounds, promiscuous activity disappeared after sample repurification, indicating interference from occult contaminants. Because this type of interference is not amenable to substructure search, a “nuisance list” was developed to flag interfering compounds that passed the substructure rules. Lilly-Medchem-Rules: Software and queries are available at https://github.com/IanAWatson/Lilly-Medchem-Rules.git Editor：qg.lai-hitgen  summary of 17 rules.png |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Rules_for_Identifying_Potentially_Reactive_or_Promiscuous_Compounds.pdf
2016-11-30 11:29:09, 526.07 K
» 猜你喜欢
100金币 阿莫西林克拉维酸钾片BP药典中提到的克拉维酸聚合物具体结构式是啥？
已经有2人回复
-
膳食补充剂合规性交流
已经有0人回复
-
药物学论文润色/翻译怎么收费?
已经有106人回复
-
一志愿浙大药学求调剂
已经有1人回复
-
高温高压反应求助
已经有4人回复
-
药学B区求调剂
已经有4人回复
-
重庆医科大学-人工智能医学学院
已经有0人回复
-
重庆医科大学-人工智能医学学院
已经有1人回复
-
丽水学院材料与能源工程学院招收调剂！（可调剂专业范围广）
已经有0人回复
-
广西医科大学基础医学院招收基础医学、药学、生物检验相关专业的研究生
已经有1人回复
-
晴川万里新书
已经有4人回复
| 谢谢分享 |
2楼2016-11-30 17:08:23
20