唐赟 博士、教授、博士生導(dǎo)師
男，湖南衡陽人，1968年7月生。1991年7月畢業(yè)于同濟(jì)大學(xué)化學(xué)系，獲理學(xué)學(xué)士學(xué)位；1996年7月畢業(yè)于中國科學(xué)院上海藥物研究所，獲理學(xué)博士學(xué)位。1996年10月至2000年3月在瑞典卡羅林醫(yī)學(xué)院（Karolinska Institute）進(jìn)行博士后研究，2000年3月至2002年2月在美國國家衛(wèi)生研究院（NIH）癌癥研究所（NCI）進(jìn)行訪問研究，2002年3月起進(jìn)入加拿大的生物制藥公司工作，先后在GlycoDesign Inc.和MDS Proteomics Inc.任職研究員。2004年5月作為引進(jìn)人才回國，任復(fù)旦大學(xué)教授。2004年9月起應(yīng)邀進(jìn)入華東理工大學(xué)工作，參與藥學(xué)院創(chuàng)建及學(xué)科建設(shè)。2005年入選上海市首批“浦江人才計劃”，2008年入選教育部“新世紀(jì)優(yōu)秀人才支持計劃”。2006-2015年曾任藥學(xué)院副院長，現(xiàn)任藥學(xué)院教授、博士生導(dǎo)師。主要學(xué)術(shù)兼職有：中國化學(xué)會計算機(jī)化學(xué)專業(yè)委員會委員，中國毒理學(xué)會計算毒理專業(yè)委員會委員，中國生物信息學(xué)會（籌）生物信息學(xué)與藥物發(fā)現(xiàn)專業(yè)委員會副主任委員，上海市毒理學(xué)會理事，上海市藥學(xué)會藥物化學(xué)專業(yè)委員會委員，上海市新藥設(shè)計重點實驗室學(xué)術(shù)委員會委員，《華東理工大學(xué)學(xué)報（自然科學(xué)版）》編委，美國化學(xué)會期刊J. Chem. Inf. Model.編委。
研究專長為計算機(jī)輔助藥物設(shè)計、化學(xué)信息學(xué)、網(wǎng)絡(luò)藥理學(xué)、計算毒理學(xué)、計算生物學(xué)等，主要采用計算機(jī)和人工智能技術(shù)開展藥物設(shè)計方法和應(yīng)用研究，在國內(nèi)外具有較高知名度。目前新藥研發(fā)的瓶頸問題有二：一是靶標(biāo)數(shù)量少，二是分子成藥性差，因此我們致力于解決這些問題。首先我們基于系統(tǒng)生物學(xué)和網(wǎng)絡(luò)藥理學(xué)原理，發(fā)展了基于網(wǎng)絡(luò)推理系列算法（NBI、SDTNBI、bSDTNBI和wSDTNBI等），并構(gòu)建了在線預(yù)測系統(tǒng)NetInfer (https://lmmd.ecust.edu.cn/netinfer/),用于藥物潛在靶標(biāo)預(yù)測、活性化合物機(jī)制闡明、基于網(wǎng)絡(luò)虛擬篩選等，其優(yōu)點是無需已知靶標(biāo)三維結(jié)構(gòu)，因而大大擴(kuò)展了可預(yù)測靶標(biāo)的范圍，受到國內(nèi)外同行高度關(guān)注，原始論文已被引用近700次。其次我們采用人工智能技術(shù)和多模態(tài)分子表征方法，發(fā)展了分子成藥性預(yù)測方法，不但構(gòu)建了相關(guān)數(shù)據(jù)庫及各類ADMET性質(zhì)預(yù)測模型，而且發(fā)展了ADMET性質(zhì)優(yōu)化方法，并進(jìn)一步構(gòu)建了免費的ADMET在線預(yù)測和優(yōu)化平臺admetSAR (https://lmmd.ecust.edu.cn/admetsar3/)，被包括DrugBank在內(nèi)的國內(nèi)外眾多用戶廣泛使用，原始論文已被引用超過1500次，2019年升級到2.0版的論文已被引用超過800次，最近又升級到3.0版。這些研究使得本人2020-2023連續(xù)4年入選愛思唯爾“中國高被引學(xué)者”榜單和全球“前2%頂尖科學(xué)家”榜單。所發(fā)展的方法不但可用于新藥研發(fā)，還可用于生態(tài)環(huán)境風(fēng)險評估，具有廣闊的應(yīng)用前景。已主持完成國家自然科學(xué)基金面上項目5項，目前正主持國家自然科學(xué)基金區(qū)域創(chuàng)新發(fā)展聯(lián)合基金重點項目1項、國家重點研發(fā)計劃課題1項、國家自然科學(xué)基金面上項目1項，已在Nucleic Acids Research, Briefings in Bioinformatics, Journal of Cheminformatics, J. Chem. Inf. Model., Computers in Biology and Medicine等國內(nèi)外專業(yè)期刊發(fā)表SCI論文300余篇，申請中國發(fā)明專利15項（其中授權(quán)7項），獲得計算機(jī)軟件著作權(quán)19項。
負(fù)責(zé)并主講藥學(xué)本科專業(yè)核心課程《藥物設(shè)計學(xué)》（2023年入選上海高校一流本科課程）和選修課程《新藥研發(fā)原理與案例》，生物醫(yī)藥工科試驗班專業(yè)選修課程《藥物設(shè)計與新藥發(fā)現(xiàn)-小分子藥物》，負(fù)責(zé)并主講碩士生學(xué)位課程《計算機(jī)輔助藥物設(shè)計》等。獨立編著教材《藥物設(shè)計學(xué)》，2020年4月由化學(xué)工業(yè)出版社出版，2022年11月獲得中國石油和化學(xué)工業(yè)優(yōu)秀出版物獎-優(yōu)秀教材一等獎；主編教材《藥學(xué)專業(yè)實驗》，2020年8月由化學(xué)工業(yè)出版社出版；此外還主編、參編教材、專著和譯著10余本。已指導(dǎo)本科畢業(yè)論文100余名，碩士畢業(yè)生70余名，博士畢業(yè)生30余名，博士后出站5名。
曾獲得1997年中國科學(xué)院自然科學(xué)二等獎（第六完成人）。2009年獲得上海市育才獎；2010年獲得華東理工大學(xué)第二屆“我心目中的良師益友”獎和寶鋼優(yōu)秀教師獎；2013年獲得上海市教學(xué)成果一等獎（第四完成人）；2016年獲得校教書育人獎；2022年獲得藥明康德生命化學(xué)研究獎；2023年獲得化學(xué)工業(yè)出版社優(yōu)秀作者榮譽稱號；2024年獲得中國石油教育學(xué)會石油高等教育教學(xué)成果一等獎（第三完成人），以及華東理工大學(xué)首屆研究生“文明導(dǎo)學(xué)團(tuán)隊”提名獎。
分子模擬與設(shè)計實驗室簡介 （實驗室主頁：http://lmmd.ecust.edu.cn/）
本研究領(lǐng)域常用網(wǎng)絡(luò)資源
本研究領(lǐng)域常用專業(yè)期刊
熱烈歡迎具有較好計算機(jī)技能和數(shù)理基礎(chǔ)、有志于從事計算機(jī)輔助藥物設(shè)計研究的同學(xué)報考本實驗室的碩士、博士研究生（包括推薦免試生），或者聯(lián)系進(jìn)行博士后研究！
代表性論著（引用次數(shù)截至2024年12月30日）：
1. Yu QL, Zhang ZX, Liu GX, Li WH, Tang Y*. ToxGIN: An in silico prediction model for peptide toxicity via graph isomorphism networks integrating protein sequence and structure information. Briefings in Bioinformatics, 2024, 25(6): bbae583. DOI: 10.1093/bib/bbae583
2. Pan F#, Wang CN#, Yu ZH#, Wu ZR, Wang Z, Lou S, Li WH, Liu GX, Li T*, Zhao YZ, Tang Y*. NADPHnet: a novel strategy to predict compounds for regulation of NADPH metabolism via network-based methods. Acta Pharmacologica Sinica, 2024, 45(10): 2199-2211. DOI: 10.1038/s41401-024-01324-6
3. Zhu KY, Huang MT, Wang YM, Gu YX, Li WH, Liu GX, Tang Y*. MetaPredictor: in silico prediction of drug metabolites based on deep language models with prompt engineering. Briefings in Bioinformatics, 2024, 25(5): bbae374. DOI: 10.1093/bib/bbae374（已被引1次）
4. Gu YX#, Yu ZH#, Wang YM#, Chen L, Lou CF, Yang C, Li WH, Liu GX, Tang Y*. admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties. Nucleic Acids Research, 2024, 52(W1): W432-W438. DOI: 10.1093/nar/gkae298（已被引12次）
5. Yu ZH#, Wu ZR#, Wang Z, Wang YM, Zhou MR, Li WH, Liu GX, Tang Y*. Network-based methods and their applications in drug discovery (Invited Review). J. Chem. Inf. Model., 2024, 64(1): 57-75. DOI: 10.1021/acs.jcim.3c01613. （已被引6次）
6. Gu YX, Wang YM, Zhu KY, Li WH, Liu GX, Tang Y*. DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles. Journal of Cheminformatics, 2024, 16: 4. DOI: 10.1186/s13321-024-00800-9.（已被引2次）
7. Yu ZH, Wu ZR*, Zhou MR, Chen L, Li WH, Liu GX, Tang Y*. mtADENet: a novel interpretable method integrating multiple types of network-based inferences for prediction of adverse drug events. Computers in Biology and Medicine, 2024, 168: 107831. DOI: 10.1016/j.compbiomed.2023.107831（已被引2次）
8. Yu ZH, Wu ZR*, Zhou MR, Cao KJ, Li WH, Liu GX, Tang Y*. EDC-Predictor: a novel strategy for prediction of endocrine-disrupting chemicals by integrating pharmacological and toxicological profiles. Environmental Science & Technology, 2023, 57(46): 18013-18025. DOI: 10.1021/acs.est.2c08558 （已被引12次）
9. Zheng LL#, Zhu B#, Wu ZR, Guo M, Chen JY, Hong MH, Liu GX, Li WH, Ren GB*, Tang Y*. Pharmaceutical cocrystal discovery via 3D-SMINBR: a new network recommendation tool augmented by molecular 3D conformations. J. Chem. Inf. Model., 2023, 63(14): 4301-4311. DOI: 10.1021/acs.jcim.3c00066（已被引1次）
10. Zhou MR, Sun JM, Yu ZH, Wu ZR, Li WH, Liu GX, Ma L*, Wang R*, Tang Y*. Investigation of anti-Alzheimer mechanisms of sarsasapogenin derivatives by network-based combining structure-based methods. J. Chem. Inf. Model., 2023, 63(9): 2881-2894. DOI: 10.1021/acs.jcim.3c00018（已被引3次）
11. Deng H, Ding M, Wang YM, Liu GX, Li WH, Tang Y*. ACP-MLC: a two-level prediction engine for identification of anticancer peptides and multi-label classification of their functional types. Computers in Biology and Medicine, 2023, 158: 106844. DOI: 10.1016/j.compbiomed.2023.106844（已被引14次）
12. Lou CF, Yang HB, Deng H, Huang MT, Li WH, Liu GX, Lee PW, Tang Y*. Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods. Journal of Cheminformatics, 2023, 15: 35. DOI: 10.1186/s13321-023-00707-x（已被引6次）
13. Chen L, Zhang BB, Wu ZR, Liu GX, Li WH, Tang Y*. In silico discovery of aptamers with an enhanced library design strategy. Computational and Structural Biotechnology Journal, 2023, 21: 1005-1013. DOI: 10.1016/j.csbj.2023.01.002（已被引10次）
14. Wang JY#, Lou CF#, Liu GX, Li WH, Wu ZR*, Tang Y*. Profiling prediction of nuclear receptor modulators with multi-task deep learning methods: toward the virtual screening. Briefings in Bioinformatics, 2022, 23(5): bbac351. DOI: 10.1093/bib/bbac351（已被引8次）
15. Deng H, Lou CF, Wu ZR, Li WH, Liu GX, Tang Y*. Prediction of anti-inflammatory peptides by a sequence-based stacking ensemble model named AIPStack. iScience, 2022, 25(9): 104967. DOI: 10.1016/j.isci.2022.104967 (已被引17次)
16. Lou CF, Yang HB, Wang JY, Huang MT, Li WH, Liu GX, Lee PW, Tang Y*. IDL-PKopt: a novel strategy for prediction and optimization of human plasma protein binding of compounds via an interpretable deep learning method. J. Chem. Inf. Model., 2022, 62(11): 2788-2799. DOI: 10.1021/acs.jcim.2c00297 (已被引用11次)
17. Peng YY, Wang JY, Wu ZR*, Zheng LL, Wang BT, Liu GX, Li WH, Tang Y*. MPSM-DTI: prediction of drug-target interaction via machine learning based on chemical structure and protein sequence. Digital Discovery, 2022, 1: 115-126. DOI: 10.1039/D1DD00011J
18. Yu ZH, Wu ZR*, Li WH, Liu GX, Tang Y*. ADENet: a novel network-based inference method for prediction of drug adverse events. Briefings in Bioinformatics, 2022, 23(2): bbab580. DOI: 10.1093/bib/bbab580 （已被引6次）
19. Wu ZR#, Ma H#, Liu ZH#, Zheng LL, Yu ZH, Cao SY, Fang WQ, Wu LL, Li WH, Liu GX, Huang J*, Tang Y*. wSDTNBI: a novel network-based inference method for virtual screening. Chemical Science, 2022, 13(4): 1060-1079. DOI: 10.1039/D1SC05613A (已被引用14次)
20. Zheng LL#, Zhu B#, Wu ZR, Liang F, Hong MH, Liu GX, Li WH, Ren GB*, Tang Y*. SMINBR: an integrated network and chemoinformatics tool specialized for prediction of multi-component crystal formation. J. Chem. Inf. Model., 2021, 61(9): 4290-4302. DOI: 10.1021/acs.jcim.1c00601 (已被引6次)
21. Yu ZH, Wu ZR*, Li WH, Liu GX, Tang Y*. MetaADEDB 2.0: a comprehensive database on adverse drug events. Bioinformatics, 2021, 37(15): 2221-2222. DOI: 10.1093/bioinformatics/btaa973 (已被引用10次)
22. Peng YY#, Wang MJ#, Xu YX#, Wu ZR, Wang JY, Zhang C, Liu GX, Li WH, Li J*, Tang Y*. Drug repositioning by prediction of drug’s anatomical therapeutic chemical code via network-based inference approaches. Briefings in Bioinformatics, 2021, 22(2): 2058-2072. DOI: 10.1093/bib/bbaa027 (已被引用25次)
23. Wu ZR, Peng YY, Yu ZH, Li WH, Liu GX, Tang Y*. NetInfer: a web server for prediction of targets, therapeutic and adverse effects via network-based inference methods. J. Chem. Inf. Model., 2020, 60(8): 3687-3691. DOI: 10.1021/acs.jcim.0c00291 (已被引用28次)
24. Yang HB, Lou CF, Li WH, Liu GX, Tang Y*. Computational approaches to identify structural alerts and their applications in environmental toxicology and drug discovery. (Invited Review) Chem. Res. Toxicol., 2020, 33(6): 1312-1322. DOI: 10.1021/acs.chemrestox.0c00006 (已被引用59次)
25. Cai YC, Yang HB, Li WH, Liu GX, Lee PW, Tang Y*. Computational prediction of site of metabolism for UGT-catalyzed reactions. J. Chem. Inf. Model., 2019, 59(3): 1085-1095. DOI: 10.1021/acs.jcim.8b00851 (已被引用21次)
26. Sun LX, Yang HB, Cai YC, Li WH, Liu GX, Tang Y*. In silico prediction of endocrine disrupting chemicals using single-label and multi-label models. J. Chem. Inf. Model., 2019, 59(3): 973-982. DOI: 10.1021/acs.jcim.8b00551 (已被引用23次)
27. Yang HB, Lou CF, Sun LX, Li J, Cai YC, Wang Z, Li WH, Liu GX, Tang Y*. admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. Bioinformatics, 2019, 35(6): 1067-1069. (已被引用802次) ESI高被引論文
28. Guan LF, Yang HB, Cai YC, Sun LX, Di PW, Li WH, Liu GX, Tang Y*. ADMET-score – a comprehensive scoring function for evaluation of chemical ADMET properties. MedChemComm, 2019, 10(1): 148-157. (已被引用348次) ESI高被引論文
29. Yang HB, Sun LX, Wang Z, Li WH, Liu GX, Tang Y*. ADMETopt: a web server for ADMET optimization in drug design via scaffold hopping. J. Chem. Inf. Model., 2018, 58(10): 2051-2056.（已被引62次）
30. Wu ZR, Li WH, Liu GX, Tang Y*. Network-based methods for prediction of drug-target interactions. (Invited Review) Frontiers in Pharmacology, 2018, 9: 1134.（已被引110次）
31. Yang HB, Sun LX, Li WH, Liu GX, Tang Y*. In silico prediction of chemical toxicity for drug design using machine learning methods and structural alerts. (Invited Review) Frontiers in Chemistry, 2018, 6: 30.（已被引167次）
32. Wu ZR#, Lu WQ#, Yu WW, Wang TDY, Li WH, Liu GX, Zhang HK, Pang XF, Huang J, Liu MY*, Cheng FX*, Tang Y*. Quantitative and systems pharmacology. 2. In silico polypharmacology of G protein-coupled receptor ligands via network-based approaches. Pharmacological Research, 2018, 129: 400-413.（已被引用24次）
33. Fang JS#, Wu ZR#, Cai CP, Wang Q, Tang Y*, Cheng FX*. Quantitative and systems pharmacology. 1. In silico prediction of drug-target interaction of natural products enables new targeted cancer therapy.J. Chem. Inf. Model., 2017, 57(11): 2657-2671.（已被引用67次）
34. Wu ZR, Cheng FX*, Li J, Li WH, Liu GX, Tang Y*. SDTNBI: an integrated network and chemoinformatics tool for systematic prediction of drug-target interactions and drug repositioning. Briefings in Bioinformatics, 2017, 18(2): 333-347. （已被引用108次）
35. Wu ZR#, Lu WQ#, Wu D, Luo AQ, Bian HP, Li J, Li WH, Liu GX, Huang J*, Cheng FX*, Tang Y*. In silico prediction of chemical mechanism-of-action via an improved network-based inference method. British Journal of Pharmacology, 2016, 173(23): 3372-3385. （已被引用65次）
36. Li J, Lei KC, Wu ZR, Li WH, Liu GX, Liu JW*, Cheng FX*, Tang Y*. Network-based identification of microRNAs as potential pharmacogenomic biomarkers for anticancer drugs. Oncotarget, 2016, 7(29): 45584-45596. DOI: 10.18632/oncotarget.10052 (已被引用73次)
37. Zhang C, Cheng FX, Sun L, Zhuang SL, Li WH, Liu GX, Lee PW*, Tang Y*. In silico prediction of chemical toxicity on avian species using chemical category approaches. Chemosphere, 2015, 122: 280-287.（已被引用41次）
38. Li X, Li WH, Liu GX, Shen X, Tang Y*. Association between cigarette smoking and Parkinson's disease: a meta-analysis. Archives of Gerontology and Geriatrics, 2015, 61: 510-516. DOI: 10.1016/j.archger.2015.08.004（已被引用127次）
39. Li X#, Chen L#, Cheng FX, Wu ZR, Bian HP, Xu CY, Li WH, Liu GX, Shen X, Tang Y*. In silico prediction of chemical acute oral toxicity using multi-classification methods. J. Chem. Inf. Model., 2014, 54(4): 1061-1069.（已被引用152次）
40. Cheng FX, Li WH, Liu GX, Tang Y*. In silico ADMET prediction: recent advances, current challenges and future trends. Curr. Top. Med. Chem., 2013, 13(11): 1273-1289. （已被引用187次）
41. Cheng FX, Li WH, Wu ZR, Wang XC, Zhang C, Li J, Liu GX, Tang Y*. Prediction of polypharmacological profiles of drugs by the integration of chemical, side effects and therapeutic space. J. Chem. Inf. Model., 2013, 53(4): 753-762.（已被引用85次）
42. Hu GP#, Li X#, Zhang X#, Li YZ, Ma L, Yang LM, Liu GX, Li WH, Huang J*, Shen X, Hu LH*, Zheng YT*, Tang Y*. Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays.J. Med. Chem., 2012, 55(22): 10108-10117.（已被引用39次）
43. Cheng FX, Zhou YD, Li WH, Shen J, Wu ZR, Liu GX, Lee PW, Tang Y*. admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties. J. Chem. Inf. Model., 2012, 52(11): 3099-3105.（已被引用1519次）ESI高被引論文
44. Xu CY, Cheng FX, Chen L, Du Z, Li WH, Liu GX*, Lee PW, Tang Y*. In silico prediction of chemical Ames mutagenicity. J. Chem. Inf. Model., 2012, 52(11): 2840-2847.（已被引用169次）
45. Hu GP, Kuang GL, Xiao W, Li WH, Liu GX, Tang Y*. Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening. J. Chem. Inf. Model., 2012, 52(5): 1103-1113.（已被引用103次）
46. Cheng FX#, Liu C#, Jiang J, Lu WQ, Li WH, Liu GX, Zhou WX*, Huang J*, Tang Y*. Prediction of drug-target interactions and drug repositioning via network-based inference. PLoS Comput. Biol., 2012, 8(5): e1002503.（已被引用668次）ESI高被引論文
47. Cheng FX, Yu Y, Shen J, Yang L, Li WH*, Liu GX, Lee PW, Tang Y*. Classification of cytochrome P450 inhibitors and non-inhibitors using combined classifiers. J. Chem. Inf. Model., 2011, 51(5): 996-1011.（已被引用170次）
48. Cheng FX, Shen J, Yu Y, Li WH, Liu GX, Lee PW, Tang Y*. In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere, 2011, 82(11): 1636-1643.（已被引用79次）
49. Shen J#, Tan CF#, Zhang YY, Li X, Li WH, Huang J*, Shen X, Tang Y*. Discovery of potent ligands for estrogen receptor ? by structure-based virtual screening. J. Med. Chem.,2010, 53(14): 5361-5365.（已被引用47次）
50. Shen J, Cheng FX, Xu Y, Li WH*, Tang Y*. Estimation of ADME properties with substructure pattern recognition. J. Chem. Inf.Model., 2010, 50(6): 1034-1041.（已被引用284次）
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