图 书 馆
PrePeP–用于鉴定和表征泛测定干扰化合物的工具PrePeP – A Tool for the Identification and Characterization of Pan Assay Interference Compounds |
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| 课程网址: | http://videolectures.net/kdd2018_koptelov_prepep_tool/ |
| 主讲教师: | Maksim Koptelov |
| 开课单位: | Caen Basse Normandie大学 |
| 开课时间: | 2018-11-23 |
| 课程语种: | 英语 |
| 中文简介: |  |
| 课程简介: | Pan Assays Interference Compounds (PAINS) are a significant problem in modern drug discovery: compounds showing non-target specific activity in high-throughput screening can mislead medicinal chemists during hit identification, wasting time and resources. Recent work has shown that existing structural alerts are not up to the task of identifying PAINS. To address this short-coming, we are in the process of developing a tool, PrePeP, that predicts PAINS, and allows experts to visually explore the reasons for the prediction. In the paper, we discuss the different aspects that are involved in developing a functional tool: systematically deriving structural descriptors, addressing the extreme imbalance of the data, offering visual information that pharmacological chemists are familiar with. We evaluate the quality of the approach using benchmark data sets from the literature and show that we correct several short-comings of existing PAINS alerts that have recently been pointed out. |
| 关 键 词: | 泛分析干扰化合物; 在高通量筛选中显示; 药理学化学家熟悉; 基准数据集评估方法 |
| 课程来源: | 视频讲座网 |
| 数据采集: | 2023-01-16：cyh |
| 最后编审: | 2023-01-16：cyh |
| 阅读次数: | 36 |