Lecture 10 Cheminformatics of TCM Lecture 10 Cheminformatics of TCM Y.Z. Chen Y.Z. Chen Department of Pharmacy Department of Pharmacy National University of Singapore National University of Singapore Tel: 65-6616-6877; Email: Tel: 65-6616-6877; Email: [email protected]; Web: ; Web: http://bidd.nus.edu.sg Content Content • TCM ingredients and databases TCM ingredients and databases • Digital representation of TCM ingredients Digital representation of TCM ingredients • Molecular descriptors Molecular descriptors • TCM ingredient classification by molecular TCM ingredient classification by molecular descriptors descriptors
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Lecture 10 Cheminformatics of TCM Y.Z. Chen Department of Pharmacy National University of Singapore Tel: 65-6616-6877; Email: [email protected] ; Web: http://bidd.nus.edu.sg. Content TCM ingredients and databases Digital representation of TCM ingredients Molecular descriptors - PowerPoint PPT Presentation
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Lecture 10 Cheminformatics of TCMLecture 10 Cheminformatics of TCM
Y.Z. ChenY.Z. Chen Department of PharmacyDepartment of Pharmacy
National University of SingaporeNational University of Singapore Tel: 65-6616-6877; Email: Tel: 65-6616-6877; Email: [email protected] ; Web: ; Web: http://bidd.nus.edu.sg
ContentContent
• TCM ingredients and databasesTCM ingredients and databases
• Digital representation of TCM ingredientsDigital representation of TCM ingredients
• Molecular descriptors Molecular descriptors
• TCM ingredient classification by molecular descriptorsTCM ingredient classification by molecular descriptors
TCM-ID: Traditional Chinese Medicine - Information Database
Only database providing integrated and comprehensive info about:• TCM formula, constituent herbs, herbal ingredients, effect on proteins• Molecular structure • Function at the formula, herb and compound levels
TCM Ingredient Classification by Molecular TCM Ingredient Classification by Molecular DescriptorsDescriptors
TCM Ingredient Classification by Molecular TCM Ingredient Classification by Molecular DescriptorsDescriptors
Classification of TCM ingredients of specific chemical classes by decision trees method
TCM Ingredient Classification by Molecular TCM Ingredient Classification by Molecular DescriptorsDescriptors
Distribution of TCM ingredients of specific chemical classes without using decision trees method
TCM Ingredient Classification by Molecular DescriptorsTCM Ingredient Classification by Molecular Descriptors
Distribution of TCM ingredients of specific chemical classes without using decision trees method
AcknowledgementAcknowledgement
Current Group Members: • Computer-Aided Drug Design: CY Ung, XH Ma, XH Liu, Pankaj Kumar, F Zhu, X Liu, J Jia• Protein Function, Interaction, Network: HL Zhang, CY Ung, XH Ma, F Zhu, WK Teo, Z Shi• Databases and Servers: J Jia• Medicinal Herb: CY Ung, Pankaj Kumar, Cao Jinyi(undergraduate students)• Microarray and biomarkers: J Jia, ZQ Tang
Former Members:
PhD:ZW Cao (Prof SCBIT, Tongji U), ZL Ji (Assoc Prof Xiamen U), X Chen (Assoc Prof Zhejiang U), CW Yap (Assist Prof NUS), LY Han (Postdoc NIH), CJ Zheng (Postdoc NIH), HH Lin (Postdoc Harvard ), J Cui (Postdoc U Georgia), H Li (Postdoc Einstein College Med)
Research Fellow/Assistant:ZR Li (Assoc Prof SiChuan U), Y Xue (Prof SiChuan U), W Liu (Assoc Prof DUT), D Mi (Assoc Prof DUT), CZ Cai (Prof ChongQing U), DG Zhi (Postdoc, Berkeley),
MSc:Y.J. Guo (Postdoc NIH), L.Z. Sun (RA, U Tenn.), J. F. Wang (MSU), L.X. Yao (Columbia), S Ong (Washington U), H Zhou (local company), B Xie (local company)