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Computational Organic Chemistry

20.  Metal-Catalyzed Polymerization|Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP). C. Fang, M. Fantin, X. Pan, K. de Fiebre, M. L. Coote, K. Matyjazewski, P. Liu.  J. Am. Chem. Soc., 2019. [PDF]

19. Metal-Catalyzed Polymerization|Sequence-Controlled Polymers Through Entropy-Driven Ring-Opening Metathesis Polymerization: Theory, Molecular Weight Control, and Monomer Design. J. A. Nowalk, C. Fang, A. L. Short, R. M. Weiss, J. H. Swisher, P. Liu, T. Y. Meyer. J. Am. Chem. Soc., 2019, 141, 5741–5752. [PDF]

18. Metal-Catalyzed Polymerization|Cis-Selective Metathesis to Enhance the Living Character of Ring-Opening Polymerization: A New Approach to Sequenced Copolymers. L. Short, C. Fang, J. A. Nowalk, R. M. Weiss, P. Liu, T. Y. Meyer. ACS Macro Lett., 2018, 7, 858-862. [PDF]

17. Photoredox Chemistry|Methylene Blue Catalyzed Oxidative Cleavage of Electron-Deficient Indoles. K. Wu, C. Fang, S. Kaur, P. Liu, and T. Wang. Synthesis, 2018, 50, 2897-2907. [PDF]

16. Catalyst-Substrate Interaction Model|Ligand-Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins. Lu, R.Y. Liu, Y. Yang, C. Fang, D. S. Lambrecht, S.L. Buchwald and P. Liu. J. Am. Chem. Soc., 2017, 139, 16548-16555. [PDF]

15. Metal-Catalyzed Asymmetric Reaction|Rhodium-Catalyzed Enantioselective Radical Addition of CX4 Reagents to Olefins. B. Chen, C. Fang, P. Liu and J.M. Ready. Angew. Chem. Int. Ed. 2017, 56, 8780–8784. [PDF] (Highlighted in Synfacts)

14. NHC-Boranes Hydroboration|Synthesis of Boriranes by Double Hydroboration Reactions of N-Heterocyclic Carbene Boranes and Dimethyl Acetylenedicarboxylate. T. R. McFadden, C. Fang, S. J. Geib, E. Merling, P. Liu and D. P. Curran. J. Am. Chem. Soc., 2017, 135, 1726-1729. [PDF]

13. Metal-Free Polymerization|Mechanism of Photoinduced Metal-Free Atom Transfer Radical Polymerization: Experimental and Computational Studies. X. Pan, C. Fang, M. Fantin, N. Malhotra, W. Y. So, L. A. Peteanu, A. A. Isse, A. Gennaro, P. Liu, and K. Matyjaszewski.​ J. Am. Chem. Soc.2016, 138, 2411–2425. [PDF] (ESI: Highly Cited Paper)

12. Metal-Catalyzed Olefin Functionalization|Computational Study of Rh-Catalyzed Carboacylation of Olefins: Ligand-Promoted Rhodacycle Isomerization Enables Regioselective C–C Bond Functionalization of Benzocyclobutenones. Lu, C. Fang, T. Xu, G. Dong, and P. Liu. J. Am. Chem. Soc.2015137, 8274–8283. [PDF]

Computer-Aided Drug Discovery

11. Anti-Cancer Agents|Targeting Colon Cancer with the Novel STAT3 Inhibitor Bruceantinol. N. Wei, J. Li, C. Fang, J. Chang, V. Xirou, N. K. Syrigos, B. J. Marks, E. Chu, J. C. Schmitz. Oncogene, 2019, 38, 1676–1687. [PDF]

10. Natural Products|Two Novel Fungal Phenolic UDP Glycosyltransferases from Absidia coerulea and Rhizopus japonicas. Xie, X. Dou, R. Chen, D. Chen, C. Fang, Z. Xiao, J. Dai. Appl. Environ. Microbiol., 2017, 83, e03103-16. [PDF]

9. 3D-QSAR|Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies. C. Fang and Z. Xiao. Curr. Top. Med. Chem., 2016, 16, 1463-1477. [PDF]

8.  CDK Inhibitors|Discovery of Novel 5-Fluoro-N2,N4-Diphenylpyrimidine-2,4-Diamines as Potent Inhibitors Against CDK2 and CDK9. J. Gao†, C. Fang†, Z. Xiao, L. Huang, C. H. Chen, L. T. Wang, K. H. Lee. MedChemComm., 2015, 6, 444-454. († Equal Contribution[PDF]

7. Polypharmacology|Chemogenomics Knowledgebased Polypharmacology Analyses of Drug Abuse Related G-Protein Coupled Receptors and Their Ligands. Xie, L. Wang, H. Liu, Q. Ouyang, C. Fang, W. Su. Front. Pharmacol. 2014, 5:3. [PDF]

6. Chemistry Library Analysis|Construction of a Spirooxindole Amide Library through Nitrile Hydrozirconation-Acylation-Cyclization Cascade. G. Laporte, S. Tsegay, K. Hong, C. Lu, C. Fang, L. Wang, X. Xie, P.E. Floreancig. ACS Comb. Sci.2013, 15, 344–349 (Cover Picture). [PDF]

5. Anti-Cancer Agents|Design, Synthesis and Biological Evaluation of Novel Quinolones. J. Gao, C. Fang, Y. Tang, Z. Xiao. Chinese Journal of Medicinal Chemistry, 2013, 23: 21-25. [PDF]

4. 3D-QSAR Pharmacophore|Generation and Validation of the First Predictive Pharmacophore Model for CyclinDependent Kinase9 Inhibitors. C. Fang, Z. Xiao, Z. Guo. J. Mol. Graph. Model. 2011, 29: 800‐808. [PDF]

3. Anti-HIV Agents|Design, Synthesis and Evaluation of Novel 2H-1, 4-Benzodiazepine-2-Ones as Inhibitors of HIV-1 Transcription. Tang, C. Zhang, C. Fang, C. Hu, L. Huang, C.H. Chen, Z. Xiao. Acta. Pharm. Sin. 2011, 46: 688-694. [PDF]


Manuscript in Preparation

2. Machine Learning|Application of Machine Learning and Deep Learning Models for Prediction of P-Glycoprotein Substrate for Biogen In-House Compounds. C. Fang, G. Bhisetti, J. Feng.  (in preparation, 2019)

1. Metal-Free Hydroboration|Predictive model for the Dynamics and Reactivity of Aryne Hydroboration with NHC-Borane. C. Fang, T. Taniguchi, D. P. Curran, P. Liu. (in preparation, 2019)

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