[70] Yan, Y.-H.; Li, W.; Chen, W.; Li, C.; Zhu, K.-R.; Deng, J.; Dai, Q.-Q.; Yang, L.-L.; Wang, Z.; Li, G.-B. Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-β-lactamase inhibitors. European Journal of Medicinal Chemistry 2022, 228, 113965. [ Link to DownLoad ]

[69] Wang, H.-L.; Ma, X.; Guan, X.-Y.; Song, C.; Li, G.-B.; Yu, Y.-M.; Yang, L.-L. Potential synthetic lethality for breast cancer: A selective sirtuin 2 inhibitor combined with a multiple kinase inhibitor sorafenib. Pharmacological Research 2022, 177, 106050. [ Link to DownLoad ]

[68] Li, G.; Dai, Q.-Q.; Li, G.-B. MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active Sites. Journal of chemical information and modeling 2022, 62, 730-739. [ Link to DownLoad ]

[67] Dai, Q.-Q.; Yu, J.-L.; Li, G.-B. Recent Advances in Deep Learning Aided Drug Discovery. Progress in Pharmaceutical Sciences 2022, 46, 60-70. [ Link to DownLoad ]

[66] Yuan, S.; Wang, B.; Dai, Q.-Q.; Zhang, X.-N.; Zhang, J.-Y.; Zuo, J.-H.; Liu, H.; Chen, Z.-S.; Li, G.-B.; Wang, S.; Liu, H.-M.; Yu, B. Discovery of New 4-Indolyl Quinazoline Derivatives as Highly Potent and Orally Bioavailable P-Glycoprotein Inhibitors. Journal of Medicinal Chemistry 2021. [ Link to DownLoad ]

[65] Yu, J.-L.; Dai, Q.-Q.; Li, G.-B. Deep learning in target prediction and drug repositioning: recent advances and challenges. Drug Discovery Today 2021. [ Link to DownLoad ]

[64] Yang, F.; Su, H.; Deng, J.; Mou, L.; Wang, H.; Li, R.; Dai, Q.-Q.; Yan, Y.-H.; Qian, S.; Wang, Z.; Li, G.-B.; Yang, L. Discovery of new human Sirtuin 5 inhibitors by mimicking glutaryl-lysine substrates. European Journal of Medicinal Chemistry 2021, 225, 113803. [ Link to DownLoad ]

[63] Yan, Y.-H.; Li, Z.-F.; Ning, X.-L.; Deng, J.; Yu, J.-L.; Luo, Y.; Wang, Z.; Li, G.; Li, G.-B.; Xiao, Y.-C. Discovery of 3-Aryl Substituted Benzoxaboroles as Broad-Spectrum Inhibitors of Serine- and Metallo-β-Lactamases. Bioorganic & Medicinal Chemistry letters 2021, 41, 127956. [ Link to DownLoad ]

[62] Xiao, Y.-C.; Yu, J.-L.; Dai, Q.-Q.; Li, G.; Li, G.-B. Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores. Journal of Medicinal Chemistry 2021, 64, 17706-17727. [ Link to DownLoad ]

[61] Xiao, Y.-C.; Chen, X.-P.; Deng, J.; Yan, Y.-H.; Zhu, K.-R.; Li, G.; Yu, J.-L.; Brem, J.; Chen, F.; Schofield, C. J.; Li, G.-B. Design and enantioselective synthesis of 3-(α-acrylic acid) benzoxaboroles to combat carbapenemase resistance. Chemical Communications 2021, 57, 7709-7712. [ Link to DownLoad ]

[60] Shen, Z.; Yan, Y.-H.; Yang, S.; Zhu, S.; Yuan, Y.; Qiu, Z.; Jia, H.; Wang, R.; Li, G.-B.; Li, H. ProfKin: A comprehensive web server for structure-based kinase profiling. European Journal of Medicinal Chemistry 2021, 225, 113772. [ Link to DownLoad ]

[59] Ning, X.-L.; Li, Y.-Z.; Huo, C.; Deng, J.; Gao, C.; Zhu, K.-R.; Wang, M.; Wu, Y.-X.; Yu, J.-L.; Ren, Y.-L.; Luo, Z.-Y.; Li, G.; Chen, Y.; Wang, S.-Y.; Peng, C.; Yang, L.-L.; Wang, Z.-Y.; Wu, Y.; Qian, S.; Li, G.-B. X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson’s Disease. Journal of Medicinal Chemistry 2021, 64, 8303-8332. [ Link to DownLoad ]

[58] Huang, R.; Guo, F.; Li, Y.; Liang, Y.; Li, G.; Fu, P.; Ma, L. Activation of AMPK by triptolide alleviates nonalcoholic fatty liver disease by improving hepatic lipid metabolism, inflammation and fibrosis. Phytomedicine 2021, 92, 153739. [ Link to DownLoad ]

[57] Dai, Q.; Yan, Y.; Ning, X.; Li, G.; Yu, J.; Deng, J.; Yang, L.; Li, G.-B. AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases. Acta Pharmaceutica Sinica B 2021, 11, 1931-1946. [ Link to DownLoad ]

[56] Yang, L.-L.; Wang, H.-L.; Yan, Y.-H.; Liu, S.; Yu, Z.-J.; Huang, M.-Y.; Luo, Y.; Zheng, X.; Yu, Y.; Li, G.-B. Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery. European Journal of Medicinal Chemistry 2020, 192, 112201. [ Link to DownLoad ]

[55] Yan, Y.-H.; Li, G.; Li, G.-B. Principles and current strategies targeting metallo-β-lactamase mediated antibacterial resistance. Medicinal Research Reviews 2020, 40, 1558-1592. [ Link to DownLoad ]

[54] Yan, Y.-H.; Chen, J.; Zhan, Z.; Yu, Z.-J.; Li, G.; Guo, L.; Li, G.-B.; Wu, Y.; Zheng, Y. Discovery of mercaptopropanamide-substituted aryl tetrazoles as new broad-spectrum metallo-β-lactamase inhibitors. RSC Advances 2020, 10, 31377-31384. [ Link to DownLoad ]

[53] Sun, Y.; Liao, X.; Huang, Z.; Xie, Y.; Liu, Y.; Ma, C.; Jiang, B.; Zhang, L.; Yan, Y.; Li, G.-B.; Cheng, X.; Yin, Q.; Ding, C. Z.; Shen, L.; Li, J.; Chen, S.; Wei, Y.; Wang, Z.; Wei, X. Therapeutic Effect and Mechanisms of the Novel Monosulfactam 0073. Antimicrob Agents Chemother 2020, 64, e00529-00520. [ Link to DownLoad ]

[52] Shi, Y.; Xing, H.; Huang, T.; Liu, X.; Chen, J.; Guo, X.; Li, G.-B.; Wu, Y. Divergent C–H activation synthesis of chalcones, quinolones and indoles. Chemical Communications 2020, 56, 1585-1588. [ Link to DownLoad ]

[51] Li, G.; Su, Y.; Yan, Y.-H.; Peng, J.-Y.; Dai, Q.-Q.; Ning, X.-L.; Zhu, C.-L.; Fu, C.; McDonough, M. A.; Schofield, C. J.; Huang, C.; Li, G.-B. MeLAD: an integrated resource for metalloenzyme-ligand associations. Bioinformatics 2020, 36, 904-909. [ Link to DownLoad ]

[50] Li, G.; Ning, X.; Li, G.-B. Recent Advances in Metal Binding Pharmacophores Targeting Metalloenzymes. Progress in Pharmaceutical Sciences 2020, 44, 667-680. [ Link to DownLoad ]

[49] Hu, Y.; Wang, T.; Liu, Y.; Nie, R.; Yang, N.; Wang, Q.; Li, G.-B.; Wu, Y. Practical Synthesis of Benzimidazo[1,2-a]quinolines via Rh(III)-Catalyzed C–H Activation Cascade Reaction from Imidamides and Anthranils. Org Lett 2020, 22, 501-504. [ Link to DownLoad ]

[48] Du, J.; Guo, J.; Kang, D.; Li, Z.; Wang, G.; Wu, J.; Zhang, Z.; Fang, H.; Hou, X.; Huang, Z.; Li, G.; Lu, X.; Liu, X.; Ouyang, L.; Rao, L.; Zhan, P.; Zhang, X.; Zhang, Y. New techniques and strategies in drug discovery. Chinese Chemical Letters 2020, 31, 1695–1708. [ Link to DownLoad ]

[47] Chen, J.; Huang, T.; Gong, X.; Yu, Z.-J.; Shi, Y.; Yan, Y.-H.; Zheng, Y.; Liu, X.; Li, G.-B.; Wu, Y. Ruthenium-Catalyzed meta-Selective C−H Nitration of Biologically Important Aryltetrazoles. Advanced Synthesis & Catalysis 2020, 362, 2984-2989. [ Link to DownLoad ]

[46] Yang, L.-L.; Xu, W.; Yan, J.; Su, H.-L.; Yuan, C.; Li, C.; Zhang, X.; Yu, Z.-J.; Yan, Y.-H.; Yu, Y.; Chen, Q.; Wang, Z.; Li, L.; Qian, S.; Li, G.-B. Crystallographic and SAR analyses reveal the high requirements needed to selectively and potently inhibit SIRT2 deacetylase and decanoylase. MedChemComm 2019, 10, 164-168. [ Link to DownLoad ]

[45] Wang, Y.-L.; Liu, S.; Yu, Z.-J.; Lei, Y.; Huang, M.-Y.; Yan, Y.-H.; Ma, Q.; Zheng, Y.; Deng, H.; Sun, Y.; Wu, C.; Yu, Y.; Chen, Q.; Wang, Z.; Wu, Y.; Li, G.-B. Structure-Based Development of (1-(3′-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-β-lactamases. Journal of Medicinal Chemistry 2019, 62, 7160-7184. [ Link to DownLoad ]

[44] Zhou, X.; Wu, M.; Xie, Y.; Li, G.-B.; Li, T.; Xie, R.; Wang, K.; Zhang, Y.; Zou, C.; Wu, W.; Wang, Q.; Wang, X.; Zhang, X.; Li, J.; Li, J.; Wei, Y.-Q. Identification of Glycine Receptor α3 as a Colchicine-Binding Protein. Frontiers in Pharmacology 2018, 9. [ Link to DownLoad ]

[43] Zhou, S.; Li, G.-B.; Luo, L.; Zhong, L.; Chen, K.; Li, H.; Jiang, X.-J.; Fu, Q.; Long, X.; Bao, J.-k. Structure-based discovery of new maternal embryonic leucine zipper kinase inhibitors. Organic & Biomolecular Chemistry 2018, 16, 1489-1495. [ Link to DownLoad ]

[42] Zhang, H.; Zhan, Z.; Lin, Y.; Shi, Y.; Li, G.; Wang, Q.; Deng, Y.; Hai, L.; Wu, Y. Visible light photoredox catalyzed thiophosphate synthesis using methylene blue as a promoter. Organic Chemistry Frontiers 2018, 5, 1416-1422. [ Link to DownLoad ]

[41] Zhang, C.; Pu, Y.-c.; Yu, Z.-J.; Wu, C.-y.; Brem, J.; McDonough, M. A.; Schofield, C. J.; Li, G.-B.; Wu, Y. Rh(III)-Catalyzed Directed C-H Carbenoid Coupling Reveals Aromatic Bisphosphonates Inhibiting Metallo- and Serine-β-Lactamases. Organic Chemistry Frontiers 2018, 5, 1288-1292. [ Link to DownLoad ]

[40] Yu, Z.-J.; Zhang, C.; Li, J.-L.; Liu, Y.-Z.; Yu, X.-L.; Guo, L.; Li, G.-B.; Wu, Y. Rh(III)-catalyzed, 1,2,3-triazole-assisted directed CH coupling with diazo diphosphonates. Tetrahedron Letters 2018, 59, 2816-2819. [ Link to DownLoad ]

[39] Yu, Z.-J.; Liu, S.; Zhou, S.; Li, H.; Yang, F.; Yang, L.-L.; Wu, Y.; Guo, L.; Li, G.-B. Virtual target screening reveals rosmarinic acid and salvianolic acid A inhibiting metallo- and serine-β-lactamases. Bioorganic & Medicinal Chemistry letters 2018, 28, 1037-1042. [ Link to DownLoad ]

[38] Yang, Z.; Zhang, Y.; Chen, X.; Li, W.; Li, G.-B.; Wu, Y. Total Synthesis and Evaluation of B-Homo Palmatine and Berberine Derivatives as p300 Histone Acetyltransferase Inhibitors. European Journal of Organic Chemistry 2018, 2018, 1041-1052. [ Link to DownLoad ]

[37] Yang, L.-L.; Wang, H.-L.; Zhong, L.; Yuan, C.; Liu, S.-Y.; Yu, Z.-J.; Liu, S.; Yan, Y.-H.; Wu, C.; Wang, Y.; Wang, Z.; Yu, Y.; Chen, Q.; Li, G.-B. X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. European Journal of Medicinal Chemistry 2018, 155, 806-823. [ Link to DownLoad ]

[36] Liu, S.; Jing, L.; Yu, Z.-J.; Wu, C.; Zheng, Y.; Zhang, E.; Chen, Q.; Yu, Y.; Guo, L.; Wu, Y.; Li, G.-B. ((S)-3-Mercapto-2-methylpropanamido)acetic acid derivatives as metallo-β-lactamase inhibitors: synthesis, kinetic and crystallographic studies. European Journal of Medicinal Chemistry 2018, 145, 649-660. [ Link to DownLoad ]

[35] Liu, S.; Ji, S.; Yu, Z.-J.; Wang, H.-L.; Cheng, X.; Li, W.-J.; Jing, L.; Yu, Y.; Chen, Q.; Yang, L.-L.; Li, G.-B.; Wu, Y. Structure-based discovery of new selective small-molecule sirtuin 5 inhibitors. Chemical Biology & Drug Design 2018, 91, 257-268. [ Link to DownLoad ]

[34] Banerjee, S.; Arnst, K. E.; Wang, Y.; Kumar, G.; Deng, S.; Yang, L.; Li, G.-B.; Yang, J.; White, S. W.; Li, W.; Miller, D. D. Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Anti-Tumor Efficacy. Journal of Medicinal Chemistry 2018, 61, 1704–1718. [ Link to DownLoad ]

[33] Zhang, N.; Zhang, G.; Liu, N.; Lin, W.; Ji, S.; Zheng, M.; Chen, K.; Liang, X.; Li, G.; Ma, Y.; Zhu, J.; Niu, T.; Li, L. L.; Li, J.; Wei, Y. Q.; Yang, S. Y. A novel orally available Syk/Src/Jak2 inhibitor, SKLB-850, showed potent anti-tumor activities in B cell lymphoma (BCL) models. Oncotarget 2017, 8, 111495-111507. [ Link to DownLoad ]

[32] Yang, L.; Ma, X.; Yuan, C.; He, Y.; Li, L.; Fang, S.; Xia, W.; He, T.; Qian, S.; Xu, Z.; Li, G.; Wang, Z. Discovery of 2-((4,6-dimethylpyrimidin-2-yl)thio)-N-phenylacetamide derivatives as new potent and selective human sirtuin 2 inhibitors. European Journal of Medicinal Chemistry 2017, 134, 230-241. [ Link to DownLoad ]

[31] Yang, L.; Ma, X.; He, Y.; Yuan, C.; Chen, Q.; Li, G.; Chen, X. Sirtuin 5: a review of structure, known inhibitors and clues for developing new inhibitors. Science China Life Sciences 2017, 60, 249-256. [ Link to DownLoad ]

[30] Wang, Y.; Yu, Y.; Li, G.-B.; Li, S.-A.; Wu, C.; Gigant, B.; Qin, W.; Chen, H.; Wu, Y.; Chen, Q.; Yang, J. Mechanism of microtubule stabilization by taccalonolide AJ. Nature Communications 2017, 8, 15787. [ Link to DownLoad ]

[29] Wang, H.-L.; Liu, S.; Yu, Z.-J.; Wu, C.; Cheng, L.; Wang, Y.; Chen, K.; Zhou, S.; Chen, Q.; Yu, Y.; Li, G.-B. Interactions between sirtuins and fluorogenic small-molecule substrates offer insights into inhibitor design. RSC Advances 2017, 7, 36214-36222. [ Link to DownLoad ]

[28] Li, G.-B.; Yu, Z.-J.; Liu, S.; Huang, L.-Y.; Yang, L.-L.; Lohans, C. T.; Yang, S.-Y. IFPTarget: a customized virtual target identification method based on protein–ligand interaction fingerprinting analyses. Journal of chemical information and modeling 2017, 57, 1640-1651. [ Link to DownLoad ]

[27] Li, G.-B.; Brem, J.; Lesniak, R.; Abboud, M. I.; Lohans, C. T.; Clifton, I. J.; Yang, S.-Y.; Jimenez-Castellanos, J.-C.; Avison, M. B.; Spencer, J.; McDonough, M. A.; Schofield, C. J. Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-β-lactamase inhibition. Chemical Communications 2017, 53, 5806-5809. [ Link to DownLoad ]

[26] Li, G.-B.; Abboud, M. I.; Brem, J.; Someya, H.; Lohans, C. T.; Yang, S.-Y.; Spencer, J.; Wareham, D. W.; McDonough, M. A.; Schofield, C. J. NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors. Chemical Science 2017, 8, 928-937. [ Link to DownLoad ]

[25] Abboud, M. I.; Hinchliffe, P.; Brem, J.; Macsics, R.; Pfeffer, I.; Makena, A.; Umland, K.-D.; Rydzik, A. M.; Li, G.-B.; Spencer, J.; Claridge, T. D. W.; Schofield, C. J. 19F-NMR reveals the role of mobile loops in product and inhibitor binding by the São Paulo Metallo-β-lactamase. Angewandte Chemie International Edition 2017, 56, 3862-3866. [ Link to DownLoad ]

[24] Zhu, B. Y.; Cheng, Y.; Li, G. B.; Yang, S. Y.; Zhang, Z. R. Synthesis and evaluation of styrylpyran fluorophores for noninvasive detection of cerebral beta-amyloid deposits. Bioorganic & Medicinal Chemistry 2016, 24, 827-834. [ Link to DownLoad ]

[23] Qian, S.; He, T.; Wang, W.; He, Y.; Zhang, M.; Yang, L.; Li, G.; Wang, Z. Discovery and preliminary structure–activity relationship of 1H-indazoles with promising indoleamine-2,3-dioxygenase 1 (IDO1) inhibition properties. Bioorganic & Medicinal Chemistry 2016, 24, 6194-6205. [ Link to DownLoad ]

[22] Li, G.-B.; Ma, S.; Yang, L.-L.; Ji, S.; Fang, Z.; Zhang, G.; Wang, L.-J.; Zhong, J.-M.; Xiong, Y.; Wang, J.-H.; Huang, S.-Z.; Li, L.-L.; Xiang, R.; Niu, D.; Chen, Y.-C.; Yang, S.-Y. Drug Discovery against Psoriasis: Identification of a New Potent FMS-like Tyrosine Kinase 3 (FLT3) Inhibitor, 1-(4-((1H-Pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-fluorophenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea, That Showed Potent Activity in a Psoriatic Animal Model. Journal of Medicinal Chemistry 2016, 59, 8293-8305. [ Link to DownLoad ]

[21] Li, G.-B.; Huang, L.-Y.; Li, H.; Ji, S.; Li, L.-L.; Yang, S.-Y. Identification of new p300 histone acetyltransferase inhibitors from natural products by a customized virtual screening method. RSC Advances 2016, 6, 61137-61140. [ Link to DownLoad ]

[20] Feng, P.; Zhang, H.; Deng, Q.; Liu, W.; Yang, L.; Li, G.; Chen, G.; Du, L.; Ke, B.; Li, M. Real-Time Bioluminescence Imaging of Nitroreductase in Mouse Model. Analytical Chemistry 2016, 88, 5610-5614. [ Link to DownLoad ]

[19] Zhang, S.; Yu, M.; Guo, Q.; Li, R.; Li, G.; Tan, S.; Li, X.; Wei, Y.; Wu, M. Annexin A2 binds to endosomes and negatively regulates TLR4-triggered inflammatory responses via the TRAM-TRIF pathway. Scientific Reports 2015, 5, 15859. [ Link to DownLoad ]

[18] Zhang, C.-H.; Zheng, M.-W.; Li, Y.-P.; Lin, X.-D.; Huang, M.; Zhong, L.; Li, G.-B.; Zhang, R.-J.; Lin, W.-T.; Jiao, Y. Design, Synthesis, and Structure–Activity Relationship Studies of 3-(Phenylethynyl)-1 H-pyrazolo [3, 4-d] pyrimidin-4-amine Derivatives as a New Class of Src Inhibitors with Potent Activities in Models of Triple Negative Breast Cancer. Journal of Medicinal Chemistry 2015, 58, 3957-3974. [ Link to DownLoad ]

[17] Yang, T.; Chen, G.; Sang, Z.; Liu, Y.; Yang, X.; Chang, Y.; Long, H.; Ang, W.; Tang, J.; Wang, Z.; Li, G.; Yang, S.; Zhang, J.; Wei, Y.; Luo, Y. Discovery of a Teraryl Oxazolidinone Compound (S)-N-((3-(3-Fluoro-4-(4-(pyridin-2-yl)-1 H-pyrazol-1-yl) phenyl)-2-oxooxazolidin-5-yl) methyl) acetamide Phosphate as a Novel Antimicrobial Agent with Enhanced Safety Profile and Efficacies. Journal of Medicinal Chemistry 2015, 58, 6389-6409. [ Link to DownLoad ]

[16] Yang, L. L.; Yang, X.; Li, G. B.; Fan, K. G.; Yin, P. F.; Chen, X. G. An integrated molecular docking and rescoring method for predicting the sensitivity spectrum of various serine hydrolases to organophosphorus pesticides. Journal of the Science of Food and Agriculture 2015, 96, 2184-2192. [ Link to DownLoad ]

[15] Xu, Y.; Lu, W.; Yang, P.; Peng, W.; Wang, C.; Li, M.; Li, Y.; Li, G.; Meng, N.; Lin, H. A small molecular agent YL529 inhibits VEGF-D-induced lymphangiogenesis and metastasis in preclinical tumor models in addition to its known antitumor activities. BMC Cancer 2015, 15, 525. [ Link to DownLoad ]

[14] Sun, H.-b.; Wang, X.-y.; Li, G.-b.; Zhang, L.-d.; Liu, J.; Zhao, L.-f. Design, synthesis and biological evaluation of novel C3-functionalized oxindoles as potential Pim-1 kinase inhibitors. RSC Advances 2015, 5, 29456-29466. [ Link to DownLoad ]

[13] Li, G.-B.; Yang, L.-L.; Yuan, Y.; Zou, J.; Cao, Y.; Yang, S.-Y.; Xiang, R.; Xiang, M. Virtual screening in small molecule discovery for epigenetic targets. Methods 2015, 71, 158-166. [ Link to DownLoad ]

[12] Li, G.-B.; Ji, S.; Yang, L.-L.; Zhang, R.-J.; Chen, K.; Zhong, L.; Ma, S.; Yang, S.-Y. LEADOPT: an automatic tool for structure-based lead optimization, and its application in structural optimizations of VEGFR2 and SYK inhibitors. European Journal of Medicinal Chemistry 2015, 93, 523-538. [ Link to DownLoad ]

[11] Cheng, Y.; Zhu, B.-y.; Li, X.; Li, G.-b.; Yang, S.-y.; Zhang, Z.-r. A pyrane based fluorescence probe for noninvasive prediction of cerebral β-amyloid fibrils. Bioorganic & Medicinal Chemistry letters 2015, 25, 4472-4476. [ Link to DownLoad ]

[10] Zhou, S.; Li, G.-B.; Huang, L.-Y.; Xie, H.-Z.; Zhao, Y.-L.; Chen, Y.-Z.; Li, L.-L.; Yang, S.-Y. A prediction model of drug-induced ototoxicity developed by an optimal support vector machine (SVM) method. Computers in biology and medicine 2014, 51, 122-127. [ Link to DownLoad ]

[9] Xia, Y.; Song, X.; Li, D.; Ye, T.; Xu, Y.; Lin, H.; Meng, N.; Li, G.; Deng, S.; Zhang, S. YLT192, a novel, orally active bioavailable inhibitor of VEGFR2 signaling with potent antiangiogenic activity and antitumor efficacy in preclinical models. Scientific Reports 2014, 4. [ Link to DownLoad ]

[8] Xia, Y.; Lei, Q.; Zhu, Y.; Ye, T.; Wang, N.; Li, G.; Shi, X.; Liu, Y.; Shao, B.; Yin, T. SKLB316, a novel small-molecule inhibitor of cell-cycle progression, induces G2/M phase arrest and apoptosis in vitro and inhibits tumor growth in vivo. Cancer letters 2014, 355, 297-309. [ Link to DownLoad ]

[7] Yang, L.-L.; Li, G.-B.; Ma, S.; Zou, C.; Zhou, S.; Sun, Q.-Z.; Cheng, C.; Chen, X.; Wang, L.-J.; Feng, S.; Li, L.-L.; Yang, S.-Y. Structure–activity relationship studies of pyrazolo [3, 4-d] pyrimidine derivatives leading to the discovery of a novel multikinase inhibitor that potently inhibits FLT3 and VEGFR2 and evaluation of its activity against acute myeloid leukemia in vitro and in vivo. Journal of Medicinal Chemistry 2013, 56, 1641-1655. [ Link to DownLoad ]

[6] Xu, Y.; Lin, H.; Meng, N.; Lu, W.; Li, G.; Han, Y.; Dai, X.; Xia, Y.; Song, X.; Yang, S. YL529, a novel, orally available multikinase inhibitor, potently inhibits angiogenesis and tumour growth in preclinical models. British Journal of Pharmacology 2013, 169, 1766-1780. [ Link to DownLoad ]

[5] Li, G.-B.; Yang, L.-L.; Xu, Y.; Wang, W.-J.; Li, L.-L.; Yang, S.-Y. A combined molecular docking-based and pharmacophore-based target prediction strategy with a probabilistic fusion method for target ranking. Journal of Molecular Graphics and Modelling 2013, 44, 278-285. [ Link to DownLoad ]

[4] Li, G.-B.; Yang, L.-L.; Wang, W.-J.; Li, L.-L.; Yang, S.-Y. ID-Score: a new empirical scoring function based on a comprehensive set of descriptors related to protein–ligand interactions. Journal of chemical information and modeling 2013, 53, 592-600. [ Link to DownLoad ]

[3] Chen, X.; Ji, P.; Yang, H.-W.; Yang, L.-L.; Zhou, S.; Zhong, L.; Ma, S.; Fu, X.-Y.; Zhou, C.; Li, G.-B.; Zheng, M.-W.; Wei, Y.-Q.; Yang, S.-Y. SC-535, a novel oral multikinase inhibitor, showed potent antitumor activity in human melanoma models. Cellular Physiology and Biochemistry 2013, 32, 138-153. [ Link to DownLoad ]

[2] Yang, L.-L.; Li, G.-B.; Yan, H.-X.; Sun, Q.-Z.; Ma, S.; Ji, P.; Wang, Z.-R.; Feng, S.; Zou, J.; Yang, S.-Y. Discovery of N6-phenyl-1H-pyrazolo [3, 4-d] pyrimidine-3, 6-diamine derivatives as novel CK1 inhibitors using common-feature pharmacophore model based virtual screening and hit-to-lead optimization. European Journal of Medicinal Chemistry 2012, 56, 30-38. [ Link to DownLoad ]

[1] Li, G.-B.; Yang, L.-L.; Feng, S.; Zhou, J.-P.; Huang, Q.; Xie, H.-Z.; Li, L.-L.; Yang, S.-Y. Discovery of novel mGluR1 antagonists: a multistep virtual screening approach based on an SVM model and a pharmacophore hypothesis significantly increases the hit rate and enrichment factor. Bioorganic & Medicinal Chemistry letters 2011, 21, 1736-1740. [ Link to DownLoad ]

# Co-first author; * Corresponding author.