1. Structure-based discovery of non-hallucinogenic psychedelic analog IHCH-7086 as a novel antidepressant drug candidate (Science 2022).

2. Structure-based discovery of highly selective dopamine D2 receptor partial agonist IHCH-7041 as a novel preclinical anti-schizophrenia drug candidate (Nature Neuroscience 2022, cover story).

3. PCPMA-based discovery of highly selective serotonin 2C agonists with anti-schizophrenia effects (J Med Chem 2015; 2016a; 2016b); highly selective dopamine D3 ligands (J Med Chem 2020); dopamine D2 partial agonists with anti-schizophrenia effects (J Med Chem 2021).

4. Discovery of dual-acting tumor immunotherapeutics targeting the adenosine A2a receptor and histone deacetylases (J Med Chem 2021; Eur J Med Chem 2022).

1. Duan W, Cao D, Wang S*, Cheng J*. Serotonin 2A Receptor (5-HT_2AR) Agonists: Psychedelics and Non-Hallucinogenic Analogues as Emerging Antidepressants. Chem Rev 2024, 124, 124-163.

2. Li H, Cheng J*. 2-Phenylcyclopropylmethylamine (PCPMA) as a privileged scaffold for central nervous system drug design. Bioorg Med Chem Lett 2024, 101, 129654.

3. Liu R, Duan W, Yan W, Zhang J, Cheng J*. Design and synthesis of tri-substituted pyrimidine derivatives as bifunctional tumor immunotherapeutic agents targeting both A_2A adenosine receptors and histone deacetylases. Chin Chem Lett 2024, 35, 108136.

4. Mao J^#, Cui Y^#, Wang H, Duan W, Liu Z-J, Hua T, Zhou N*, Cheng J*.  Design and Synthesis of Novel GPR139 Agonists with Therapeutic Effects in Mouse Models of Social Interaction and Cognitive Impairment. J Med Chem 2023, 66, 14011–14028.

5. Zhang J^#, Feng D^#, Cheng J*, Wuthrich K*. Adenosine A_2A Receptor (A_2AAR) Ligand Screening Using the ¹⁹F-NMR Probe FPPA. J Am Chem Soc 2023, 145, 15061−15064.

6. Liu R^#, Qi J^#, Wang H, Fan L, Zhang P, Yu J, Tan L, Wang S*, Cheng J*. Transformation of a Dopamine D₂ Receptor Agonist to Partial Agonists as Novel Antipsychotic Agents. J Med Chem 2023, 66, 6274−6287.

7. Sun N^#, Yang K^#, Yan W^#, Yao M, Yu C, Duan W, Gu X, Guo D, Jiang H, Xie C*, Cheng J*. Design and Synthesis of Triazole-Containing HDAC Inhibitors That Induce Antitumor Effects and Immune Response. J Med Chem 2023, 66, 4802−4826.

8. Gu X, Yuan H, Zhao W, Sun N, Yan W, Jiang C, He Y, Liu H, Cheng J*, Guo D*. Optical-Controlled Kinetic Switch: Fine-Tuning of the Residence Time of an Antagonist Binding to the Vasopressin V₂ Receptor in In Vitro, Ex Vivo, and In Vivo Models of ADPKD.J Med Chem 2023, 66, 1454−1466.

9. Wang J^#, Wu M^#, Chen Z^#, Wu L, Wang T, Cao D, Wang H, Liu S, Xu Y, Li F, Liu J, Chen N, Zhao S, Cheng J*, Wang S*, Hua T*. The unconventional activation of the muscarinic acetylcholine receptor M4R by diverse ligands. Nat Comm 2022, 13, 2855.

10. Zhang H^#, Yan W^#, Sun Y^#, Yuan H, Su L, Cao X, Wang P, Xu Z, Hu Y, Wang Z, Wang Y, Fu K, Sun Y, Chen Y*, Cheng J*, Guo, D*. Long Residence Time at the Vasopressin V₂ Receptor Translates into Superior Inhibitory Effects in ex vivo and in vivo Models of Autosomal Dominant Polycystic Kidney Disease. J Med Chem, 2022, 65, 7717−7728.

11. Zhang J^#, Luo Z^#, Duan W, Yang K, Ling L, Yan W, Liu R, Wüthrich K, Jiang H*, Xie C*, Cheng J*. Dual-acting antitumor agents targeting the A_2A adenosine receptor and histone deacetylases: Design and synthesis of 4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine derivatives. Eur J Med Chem, 2022, 236, 114326.

12. Cao D^#, Yu J^#, Wang H^#, Luo Z^#, Liu X^#, He L, Qi J, Fan L, Tang L, Chen Z, Li J, Cheng J*, Wang S*. Structure-based discovery of non-hallucinogenic psychedelic analogs. Science 2022, 375, 403-411.

13. Chen Z^#, Fan L^#, Wang H^#, Yu J^#, Lu D^#, Qi J, Nie F, Luo Z, Liu Z, Cheng J*, Wang S*. Structure-based design of a novel third-generation antipsychotic drug lead with potential antidepressant properties. Nat Neurosci 2022, 25, 39–49.

14. Yan W^#, Fan L^#, Yu J, Liu R, Wang H, Tan L, Wang S*, Cheng J*. 2-Phenylcyclopropyl-methylamine (PCPMA) derivatives as dopamine D₂ receptor partial agonists: Design, synthesis and biological evaluation.J Med Chem 2021, 64, 17239-17258.

15. Yan W^#, Ling L^#, Wu Y, Yang K, Liu R, Zhang J, Zhao S, Zhong G, Zhao S, Jiang H*, Xie C*, Cheng J*. Structure-based design of dual-acting compounds targeting adenosine A_2A receptor and histone deacetylase as novel tumor immunotherapeutic agents. J Med Chem 2021, 64, 16573-16597.

16. Duan W^#, Sun Y^#, Wu M^#, Zhang Z, Zhang T, Wang H, Li F, Yang L, Xu Y, Liu Z-J, Hua T*, Nie H*, Cheng J*. Carbon-silicon switch led to the discovery of novel synthetic cannabinoids with therapeutic effects in a mouse model of multiple sclerosis. Eur J Med Chem 2021, 226, 113878.

17. Zhang J, Yan W, Duan W, Wüthrich K, Cheng J*. Tumor Immunotherapy Using A2A Adenosine Receptor Antagonists. Pharmaceuticals 2020, 13, 237.

18. Fan L^#, Tan L^#, Chen Z, Qi J, Nie F, Luo Z,Cheng J*, Wang S*. Haloperidol bound D2 dopamine receptor structure inspired the discovery of subtype selective ligands. Nat Commun 2020, 11, 1074.

19. Chan HCS^#, Xu Y^#, Tan L^#, Vogel H, Cheng J*, Wu D*, Yuan S*. Enhancing the Signaling of GPCRs via Orthosteric Ions, ACS Cent Sci 2020, 6, 274−282.

20. Tan L#, Zhou Q#, Yan W, Sun J, Kozikowski AP, Zhao S, Huang X-P*, Cheng J*. Design and Synthesis of Bitopic 2 Phenylcyclopropylmethylamine (PCPMA) Derivatives as Selective Dopamine D3 Receptor Ligands. J Med Chem 2020, 63, 4579-4602.