中药整合药理学计算平台的开发与应用(1)
[摘要]以中醫药大数据为驱动，模型构建和生物信息技术为手段，该课题组开发一个网络版的中药整合药理学数据和计算平台。本平台以中医药大数据(中药方剂数据库、中药材数据库、中药成分数据库、疾病症状靶标数据库)为支撑，以人工智能、数据挖掘、网络科学等为手段，构建满足个体需求的自助式服务平台。通过建立“中药方剂化学成分作用靶标疾病靶标”多维度关联的有效工具，能够有效揭示中药药效物质基础及其分子机制。中药整合药理学数据和计算平台在中药质量评价、中药临床重定位、中医原创思维揭示、方剂配伍的分子机制、中药新药研发等方面，具有较好的应用前景。
[关键词]整合药理学； 中医药大数据； 网络药理学； 数据挖掘； 网络靶标预测
Exploiture and application of an internetbased Computation Platform for
Integrative Pharmacology of Traditional Chinese Medicine
, http://www.100md.com
XU Haiyu1， LIU Zhenming2， FU Yan3， ZHANG Yanqiong1， YU Jianjun4， GUO Feifei1，TANG Shihuan1， LV Chuanyu2， SU Jin1， CUI Ruyi1， YANG Hongjun1*
(1. Institute of Chinese Materia Medica， China Academy of Chinese Medical Sciences， Beijing 100700， China；
2. School of Pharmaceutical Sciences， Peking University， Beijing 100191， China；
3. Academy of Mathematics and Systems Science， Chinese Academy of Sciences， Beijing 100190， China；
, http://www.100md.com
4. Computer Network Information Center， Chinese Academy of Sciences， Beijing 100190， China)
[Abstract]Recently， integrative pharmacology(IP) has become a pivotal paradigm for the modernization of traditional Chinese medicines(TCM) and combinatorial drugs discovery， which is an interdisciplinary science for establishing the in vitro and in vivo correlation between absorption， distribution， metabolism， and excretion/pharmacokinetic(ADME/PK) profiles of TCM and the molecular networks of disease by the integration of the knowledge of multidisciplinary and multistages In the present study， an internetbased Computation Platform for IP of TCM(TCMIP， wwwtcmipcn) is established to promote the development of the emerging discipline Among them， a big data of TCM is an important resource for TCMIP including Chinese Medicine Formula Database， Chinese Medical Herbs Database， Chemical Database of Chinese Medicine， Target Database for Disease and Symptoms， et al Meanwhile， some data mining and bioinformatics approaches are critical technology for TCMIP including the identification of the TCM constituents， ADME prediction， target prediction for the TCM constituents， network construction and analysis， et al Furthermore， network beautification and individuation design are employed to meet the consumer′s requirement We firmly believe that TCMIP is a very useful tool for the identification of active constituents of TCM and their involving potential molecular mechanism for therapeutics， which would wildly applied in quality evaluation， clinical repositioning， scientific discovery based on original thinking， prescription compatibility and new drug of TCM， et al., http://www.100md.com(许海玉刘振明付岩张彦琼于建军 郭非非 唐仕欢 吕传宇苏瑾崔如意)
[关键词]整合药理学； 中医药大数据； 网络药理学； 数据挖掘； 网络靶标预测
Exploiture and application of an internetbased Computation Platform for
Integrative Pharmacology of Traditional Chinese Medicine
, http://www.100md.com
XU Haiyu1， LIU Zhenming2， FU Yan3， ZHANG Yanqiong1， YU Jianjun4， GUO Feifei1，TANG Shihuan1， LV Chuanyu2， SU Jin1， CUI Ruyi1， YANG Hongjun1*
(1. Institute of Chinese Materia Medica， China Academy of Chinese Medical Sciences， Beijing 100700， China；
2. School of Pharmaceutical Sciences， Peking University， Beijing 100191， China；
3. Academy of Mathematics and Systems Science， Chinese Academy of Sciences， Beijing 100190， China；
, http://www.100md.com
4. Computer Network Information Center， Chinese Academy of Sciences， Beijing 100190， China)
[Abstract]Recently， integrative pharmacology(IP) has become a pivotal paradigm for the modernization of traditional Chinese medicines(TCM) and combinatorial drugs discovery， which is an interdisciplinary science for establishing the in vitro and in vivo correlation between absorption， distribution， metabolism， and excretion/pharmacokinetic(ADME/PK) profiles of TCM and the molecular networks of disease by the integration of the knowledge of multidisciplinary and multistages In the present study， an internetbased Computation Platform for IP of TCM(TCMIP， wwwtcmipcn) is established to promote the development of the emerging discipline Among them， a big data of TCM is an important resource for TCMIP including Chinese Medicine Formula Database， Chinese Medical Herbs Database， Chemical Database of Chinese Medicine， Target Database for Disease and Symptoms， et al Meanwhile， some data mining and bioinformatics approaches are critical technology for TCMIP including the identification of the TCM constituents， ADME prediction， target prediction for the TCM constituents， network construction and analysis， et al Furthermore， network beautification and individuation design are employed to meet the consumer′s requirement We firmly believe that TCMIP is a very useful tool for the identification of active constituents of TCM and their involving potential molecular mechanism for therapeutics， which would wildly applied in quality evaluation， clinical repositioning， scientific discovery based on original thinking， prescription compatibility and new drug of TCM， et al., http://www.100md.com(许海玉刘振明付岩张彦琼于建军 郭非非 唐仕欢 吕传宇苏瑾崔如意)