汪小涧，博士，研究员，博士生导师。2010年毕业于中国药科大学药物化学专业，获博士学位。同年进入中国医学科学院药物研究所合成药物化学研究室开展药物化学、新药研发、有机合成方法学等方面的研究工作。2011-2012期间赴美国伊利诺伊州立大学芝加哥分校开展联合研究工作，2011年获得了第14届中国药学会施维雅青年药物化学奖，2014，2016年度获得药物所 “梁周黄于刘”青年科技二等奖，2015年度获得江苏省科学技术一等奖，2016年度获得“协和新星”称号，2018年获得“中国医学科学院青年医学人才”称号。主持承担了多项国家自然科学基金面上基金项目，青年基金项目。以通讯及第一作者共发表sci论文50余篇，申请专利12项，已授权8项。参与新药项目并开展临床研究3项。
本课题组针对恶性肿瘤和自身免疫性疾病药物的研发趋势和临床的重大需求，围绕药物化学研究的三个关键科学问题，即分子设计发现，成药性为导向的结构修饰以及创新性方法的交叉应用开展研究工作。重点开展基于受体与配体的药物分子设计，合成，生物活性测试以及成药性评价为核心的药物分子发现研究。
研究方向：
（1）基于人工智能（ai）的药物分子发现研究；
（2）基于受体和配体的药物分子发现研究；
（3）protac分子的设计、合成和活性评价。
1. yao, l.; yang, m.; song, j.; yang, z.; sun, h.; shi, h.; liu, x.; ji, x.; deng, y.; wang, x., conditional molecular generation net enables automated structure elucidation based on (13)c nmr spectra and prior knowledge. anal chem 2023, 95 (12), 5393-5401.
2. liu, x.; wang, m.; yang, m.; sun, h.; wang, b.; pan, x.; chen, x.; jin, j.; wang, x.*, structure-activity relationship study of amidobenzimidazole derivatives as stimulator of interferon genes (sting) agonists. eur. j. med. chem. 2023, 246, 114943. ( if=7.0)
3. yang, m.; jiang, h.; yang, z.; liu, x.; sun, h.; hao, m.; hu, j.; chen, x.; jin, j.; wang, x.*, design, synthesis, and biological evaluation of pyrrolopyrimidine derivatives as novel bruton's tyrosine kinase (btk) inhibitors. eur. j. med. chem. 2022, 241, 114611. ( if=7.0)
4. yang, z.; song, j.; yang, m.; yao, l.; zhang, j.; shi, h.; ji, x.; deng, y.; wang, x.*, cross-modal retrieval between (13)c nmr spectra and structures for compound identification using deep contrastive learning. anal. chem. 2021, 93 (50), 16947-16955. ( if=8.0)
5. jia, w.; yang, z.; yang, m.; cheng, l.; lei, z.*; wang, x.*, machine learning enhanced spectrum recognition based on computer vision (srcv) for intelligent nmr data extraction. j. chem. inf. model. 2021, 61, 21-25. (if=4.5)
6. xi, q.; wang, m.; jia, w.; yang, m.; hu, j.; jin, j.*; chen, x.*; yin, d.; wang, x.*, design, synthesis, and biological evaluation of amidobenzimidazole derivatives as stimulator of interferon genes (sting) receptor agonists. j. med. chem. 2020, 63, 260-282. (if=6.2)
7. liu, t.; jin, j.; chen, y.; xi, q.; hu, j.; jia, w.; chen, x.; li, y.; wang, x.*; yin, d., identification and structure–activity relationship (sar) of potent and selective oxadiazole-based agonists of sphingosine-1-phosphate receptor (s1p1). bioorg. chem. 2019, 82, 41-57. (if=4.8)
8. jia, w.; xi, q.; liu, t.; yang, m.; chen, y.; yin, d.; wang, x.*, one-pot synthesis of o-heterocycles or aryl ketones using an incl3/et3sih system by switching the solvent. j.org. chem. 2019, 84, 5141-5149. (if=4.3)
9. yang, m.; tao, b.; chen, c.; jia, w.; sun, s.; zhang, t.; wang, x.*, machine learning models based on molecular fingerprints and an extreme gradient boosting method lead to the discovery of jak2 inhibitors. j. chem. inf. model. 2019, 59, 5002-5012. (if=4.5)
10. chen, y.; liu, t.; xi, q.; jia, w.; yin, d.; wang, x.*, a computational approach to the study of the binding mode of s1p1r agonists based on the active-like receptor model. j. chem. inf. model. 2019, 59 , 1624-1633. (if=4.5)
11. yang, m.; xi, q.; jia, w.; wang, x.*, structure-based analysis and biological characterization of imatinib derivatives reveal insights towards the inhibition of wild-type bcr-abl and its mutants. bioorg. med. chem. lett. 2019, 29,126758. (if=2.6)
12. liu, t.; jia, w.; xi, q.; chen, y.; wang, x.*; yin, d., diversity-oriented synthesis of heterocycles: al(otf)3-promoted cascade cyclization and ionic hydrogenation. j.org. chem. 2018, 83, 1387-1393. (if=4.8)
13. xiao, q.; jin, j.; wang, x. j.; hu, j. p.; xi, m. y.; tian, y. l.; yin, d. l.*, synthesis, identification, and biological activity of metabolites of two novel selective s1p1 agonists. bioorg. med. chem. 2016, 24, 2273-2279. (if=2.9)
14. xi, m. y.; wang, x. j.*; ge, j.; yin, d. l.*, n'-[(3-[benzyloxy]benzylidene]-3,4,5-trihydroxy-benzohydrazide (1) protects mice against colitis induced by dextran sulfate sodium through inhibiting nfkappab/il-6/stat3 pathway. biochem. biophys. res. commun. 2016, 477, 290-296. (if=2.6)
15. xi, m. y.; ge, j.; wang, x. j.*; sun, c. b.; liu, t. q.; fang, l.; xiao, q.; yin, d. l.*, development of hydroxy-based sphingosine kinase inhibitors and anti-inflammation in dextran sodium sulfate induced colitis in mice. bioorg. med. chem. 2016, 24, 3218-3230. (if=2.9)
16. ge, j.; wang, x. j.*; liu, t. q.; shi, z. y.; xiao, q.; yin, d. l.*, assembly of substituted phenanthridines via a cascade palladium-catalyzed coupling reaction, deprotection and intramolecular cyclization. rsc adv. 2016, 6, 19571-19575. (if=2.9)
17. fang, l.; wang, x. j.*; xi, m. y.; liu, t. q.; yin, d. l.*, assessing the ligand selectivity of sphingosine kinases using molecular dynamics and mm-pbsa binding free energy calculations. mol. biosys. 2016, 12, 1174-1182. (if=2.8)
18. wang, x. j.*; sun, c. b.; fang, l.; yin, d. l.*, discovery of novel sphingosine kinase 1 inhibitors via structure-based hierarchical virtual screening. medchemcom 2015, 6, 413-417. (if=2.3)
19. liu, t. q.; wang, x. j.*; yin, d. l.*, recent progress towards ionic hydrogenation:lewis acid catalyzed hydrogenation using organosilanes as donors of hydride ions. rsc adv. 2015, 5, 75794-75805. (if=3.3)
20. tian, y. l.; wang, x. j.*; xiao, q.; sun, c. b.; yin, d. l.*, synthesis of dihydrobenzoheterocycles through al(otf)3-mediated cascade cyclization and ionic hydrogenation. j.org. chem. 2014, 79, 9678-9685. (if=4.8)
21. tian, y. l.; jin, j.; wang, x. j.*; hu, j. p.; xiao, q.; zhou, w. q.; chen, x. g.; yin, d. l.*, discovery of oxazole and triazole derivatives as potent and selective s1p(1) agonists through pharmacophore-guided design. eur. j. med. chem. 2014, 85, 1-15. (if=3.9)
22. qi, j. g.; sun, c. b.; tian, y. l.; wang, x. j.*; li, g.; xiao, q.; yin, d. l.*, highly efficient and versatile synthesis of lactams and n-heterocycles via al(otf)3-catalyzed cascade cyclization and ionic hydrogenation reactions. org. lett. 2014, 16, 190-192. (if=6.7)
23. zhang, x. j.; li, x.; sun, h. p.; wang, x. j.; zhao, l.; gao, y.; liu, x. r.; zhang, s. l.; wang, y. y.; yang, y. r.; zeng, s.; guo, q. l.; you, q. d., garcinia xanthones as orally active antitumor agents. j.med.chem. 2013, 56, 276-292. (if=6.3)
24. tian, y. l.; qi, j. g.; sun, c. b.; yin, d. l.; wang, x. j.*; xiao, q., one-pot synthesis of 4-methylisoquinolines via a sequential pd-catalyzed heck reaction and intramolecular cyclization. org. biomol. chem. 2013, 11, 7262-7266. (if=3.5)
25. wang, x. j.; lu, n.; yang, q.; gong, d. d.; lin, c. j.; zhang, s. l.; xi, m. y.; gao, y.; wei, l. b.; guo, q. l.; you, q. d., studies on chemical modification and biology of a natural product, gambogic acid (iii): determination of the essential pharmacophore for biological activity. eur. j. med. chem. 2011, 46, 1280-1290. (if=3.9)
1. 世界上市新药2 副主编 化学工业出版社 2010
1. 含二苯基噁二唑的羧酸类化合物、其制备方法及医药用途、汪小涧，刘天琪，金晶，扈金萍，陈晓光，尹大力、zl201711434127.4
2. 含苄氧基苯基的酚类化合物、其制备方法及用途、汪小涧，孙晨斌，葛军，席眉扬，肖琼，尹大力、zl201610922561.6
3. 含五元芳杂环的氨基丙二醇类化合物、其制备方法及其医药用途、田育林，汪小涧，金晶，齐建国，周琬琪，陈晓光，尹大力、zl201410053130.1
4. 胺基丙二醇类衍生物、其制备方法和其药物组合物与用途、齐建国，汪小涧，金晶，田育林，周琬琪，陈晓光，尹大力、zl201410053128.4
5. 胺基丙二醇类衍生物、其制备方法和其药物组合物与用途、韩伟娟，张海婧，汪小涧，金晶，李刚，张翼，肖琼，周婉琪，陈晓光，尹大力、zl201280032727.7
1. 2011、中国药学会施维雅青年药物化学奖、汪小涧、个人奖
2. 2015、江苏省科学技术奖、汪小涧、一等
