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Shuxing Zhang, Ph.D.

Present Title & Affiliation

Primary Appointment

Associate Professor, The University of Texas MD Anderson Cancer Center, Houston, TX

Dual/Joint/Adjunct Appointment

Adjunct Assistant Professor, The University of Texas Health Science Center at Houston, School of Biomedical Informatics, Houston, TX

Research Interests

Research Interests

Our research is to develop new computational methods and strategies that are urgently needed for drug discovery, mainly in three areas: ligand-based drug design, structure-based drug design, and protein structural bioinformatics. We are also intensively involved in ADME/Tox modeling, polypharmacology design, and systems chemical biology.

Office Address

The University of Texas MD Anderson Cancer Center
1901 East Road
Unit Number: 1950
Houston, TX 77054
Room Number: 3SCR4.4107
Phone: (713) 745-2958
Fax: (713) 794-5577

Education & Training

Degree-Granting Education

2005 The University of North Carolina at Chapel Hill, Chapel Hill, NC, PHD, Pharmaceutical Sciences
1997 Peking University, Beijing, P.R., China, BS, Pharmaceutical Sciences


Institutional Committee Activities

Member, Annual Faculty Recognition and Award Review Board, 2013

Selected Publications

Peer-Reviewed Original Research Articles

1. Wu B, Zhang S, Hu M. Evaluation of 3,3',4'-trihydroxyflavone and 3,6,4'-trihydroxyflavone (4'-O-glucuronidation) as the in vitro functional markers for hepatic UGT1A1. Mol Pharm 8(6):2379-89, 12/5/2011. e-Pub 10/21/2011. PMCID: PMC3404744.
2. Du-Cuny L, Chen L, Zhang S. A Critical Assessment of Combined Ligand/Structure-based Approaches to hERG Channel Blocker Modeling. J Chem Inf Model 51(11):2948-2960, 11/28/2011. e-Pub 10/13/2011. PMCID: PMC3894065.
3. Tran HT, Zhang S. Accurate Prediction of the Bound Form of the Akt Pleckstrin Homology Domain Using Normal Mode Analysis To Explore Structural Flexibility. J Chem Inf Model 51(9):2352-60, 9/26/2011. e-Pub 8/25/2011. PMCID: PMC3807676.
4. Wu B, Kulkarni K, Basu S, Zhang S, Hu M. First-pass metabolism via UDP-glucuronosyltransferase: a barrier to oral bioavailability of phenolics. J Pharm Sci 100(9):3655-81, 9/2011. e-Pub 4/11/2011. PMCID: PMC3409645.
5. Khalaf J, Estrella-Jimenez ME, Shashack MJ, Phatak SS, Zhang S, Gilbertson SR. Design, synthesis and diversification of 3,5-substituted enone library. ACS Comb Sci 13(4):351-6, 7/11/2011. e-Pub 6/22/2011. PMCID: PMC3360050.
6. Zhang S. Computer-aided drug discovery and development. Methods Mol Biol 716:23-38, 2011. PMCID: PMC21318898.
7. Zhang S*, Chen L, Jung EJ, Calin GA*. Targeting microRNAs with small molecules: from dream to reality. Clin Pharmacol Ther 87(6):754-8, 6/2010. e-Pub 4/2010. PMCID: PMC3902962.
8. Meuillet EJ, Zuohe S, Lemos R, Ihle N, Kingston J, Watkins R, Moses SA, Zhang S, Du-Cuny L, Herbst R, Jacoby JJ, Zhou LL, Ahad AM, Mash EA, Kirkpatrick DL, Powis G. Molecular pharmacology and antitumor activity of PHT-427, a novel Akt/phosphatidylinositide-dependent protein kinase 1 pleckstrin homology domain inhibitor. Mol Cancer Ther 9(3):706-17, 3/2010. e-Pub 3/2/2010. PMCID: PMC2837366.
9. Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S. Computational modeling of Akt pleckstrin homology domain inhibitors using various in silico approaches. Bioorg Med Chem 17(19):6983-6992, 10/1/2009. e-Pub 8/19/2009. PMCID: PMC2808703.
10. Chen LS, Nowak BJ, Ayres ML, Krett NL, Rosen ST, Zhang S, Gandhi V. Inhibition of ATP Synthase by Halogenated Adenosine analogs. Biochem Pharmacol 78(6):583-91, 9/15/2009. e-Pub 5/27/2009. PMCID: PMC2763632.
11. Moses SA, Ali MA, Zuohe S, Du-Cuny L, Zhou LL, Lemos R, Ihle N, Skillman AG, Zhang S, Mash EA, Powis G, Meuillet EJ. In vitro and in vivo activity of a novel small molecule inhibitor targeting the pleckstrin homology domain of protein kinase B/AKT. Cancer Res 69(12):5073-81, 6/15/2009. e-Pub 6/2/2009. PMCID: PMC2914301.
12. Zhang S, Du-Cuny L. Development and evaluation of a new statistical model for structure-based high-throughput virtual screening. Int J Bioinform Res Appl 5(3):269-279, 2009. PMCID: PMC19525200.
13. Zhang S, Kaplan AH, Tropsha A. HIV-1 Protease Function and Structure Studies with the Simplicial Neighborhood Analysis of Protein Packings Method. Proteins 73(3):742-53, 11/15/2008. PMCID: PMC2765824.
14. Zhang S, Kumar K, Jiang X, Wallqvist A, Reifman J. DOVIS: an Implementation for High-throughput virtual Screening Using AutoDock. BMC Bioinformatics 9(126):126, 2008. e-Pub 2/27/2008. PMCID: PMC2267697.
15. Zhang S, Wei L, Bastow K, Zheng W, Brossi A, Lee KH, Tropsha A. Antitumor agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents. J Comput Aided Mol Des 21(1-3):97-112, Jan-Mar, 1/2007. e-Pub 3/6/2007. PMCID: PMC2754562.
16. Zhang S, Golbraikh A, Oloff S, Kohn H, Tropsha A. A novel Automated Lazy Learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models. J Chem Inf Model 46(5):1984-1995, Sep-Oct, 9/2006. PMCID: PMC2536695.
17. Zhang S, Golbraikh A, Tropsha A. Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces. J Med Chem 49(9):2713-24, 5/4/2006. PMCID: PMC2773514.

Invited Articles

1. Morrow JK, Du-Cuny L, Chen L, Meuillet EJ, Mash EA, Powis G, Zhang S. Recent development of anticancer therapeutics targeting Akt. Recent Pat Anticancer Drug Discov 6(1):146-159, 1/2011. PMCID: PMC21110830.
2. Phatak SS, Tran HT, Zhang S. Novel computational biology methods and their application to drug discovery. Front. Biol. 6(4):289-299, 2011.
3. Morrow JK, Tian L, Zhang S. Molecular networks in drug discovery. Crit Rev Biomed Eng 38(2):143-156, 2010. PMID: 20932236.

Grant & Contract Support

Title: Targeting the Warburg Effect for Human Cancer Treatment
Funding Source: Cancer Prevention & Research Institute of Texas (CPRIT)
Role: Co-Investigator
Duration: 9/1/2013 - 8/31/2015
Title: Center for Protein Folding Machinery
Funding Source: NIH/NEI
Role: Co-Investigator
Duration: 8/1/2013 - 7/30/2014
Title: Inhibition of novel molecular targets of prostaglandin formation for antitumor activity
Funding Source: NIH/NCI
Role: Co-Principal Investigator
Principal Investigator: Meuillet
Duration: 9/1/2012 - 8/31/2015
Title: Development of Pyruvate Kinase M2 (PKM2) Inhibitors for Brain Cancer Treatment
Funding Source: UTMDACC Brain SPORE Career Development Award
Role: Principal Investigator
Duration: 9/1/2012 - 8/31/2013
Title: Development of Novel Computational Technologies for MicroRNA targeted Therapies
Funding Source: IRG
Role: Principal Investigator
Duration: 2/1/2012 - 1/31/2014
Title: Targeting TIAM1 with Novel Small Molecule Inhibitors for Metastatic Prostate Cancer Eradication
Funding Source: UTMDACC Prostate Spore Career Development Award
Role: Principal Investigator
Duration: 1/1/2012 - 12/31/2014
Title: Pilot Scale Libraries Based on Biologically Active Scaffolds
Funding Source: NIH/NIGMS
Role: Co-Investigator
Duration: 7/1/2010 - 6/30/2014

Last updated: 12/4/2014