AICD: an integrated anti-inflammatory compounds database for drug discovery
Publication in refereed journal

香港中文大學研究人員
替代計量分析
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其它資訊
摘要Systemic or local inflammation drives the pathogenesis of various human diseases. Small compounds with anti-inflammatory properties hold great potential for clinical translation. Over recent decades, many compounds have been screened for their action against inflammation-related targets. Databases that integrate the physicochemical properties and bioassay results of these compounds are lacking. We created an “Anti-Inflammatory Compounds Database” (AICD) to deposit compounds with potential anti-inflammation activities. A total of 232 inflammation-related targets were recruited by the AICD. Gene set enrichment analysis showed that these targets were involved in various human diseases. Bioassays of these targets were collected from open-access databases and adopted to extract 79,781 small molecules with information on chemical properties, candidate targets, bioassay models and bioassay results. Principal component analysis demonstrated that these deposited compounds were closely related to US Food and Drug Administration-approved drugs with respect to chemical space and chemical properties. Finally, pathway-based screening for drug combination/multi-target drugs provided a case study for drug discovery using the AICD. The AICD focuses on inflammation-related drug targets and contains substantial candidate compounds with high chemical diversity and good drug-like properties. It could be serviced for the discovery of anti-inflammatory medicines and can be accessed freely at http://956023.ichengyun.net/AICD/index.php.
著者Wang K, Xiao JY, Liu XD, Jiang ZQ, Zhan YJ, Yin T, He LN, Zhang FY, Xing SP, Chen BN, Li YS, Zhang FX, Kuang ZY, Du BY, Gu JY
期刊名稱Scientific Reports
出版年份2019
月份5
日期23
卷號9
出版社NATURE PUBLISHING GROUP
文章號碼7737
國際標準期刊號2045-2322
電子國際標準期刊號2045-2322
語言英式英語
Web of Science 學科類別Multidisciplinary Sciences;Science & Technology - Other Topics

上次更新時間 2020-18-09 於 03:48