Dr. Hao Zhu
Assistant Professor, Department of Chemistry,
Email: hao.zhu99 at rutgers.edu
Cheminformatics has been defined as the science of examining the structure and function of chemicals through the use of computational analysis, statistics, and pattern recognition. A number of recent workforce studies have shown that there is a high current and unmet demand for people trained to various levels of expertise in informatics, from technicians and technical librarians to developers of new and improved methodologies and applications. Dr. Zhuís lab is using the cheminformatics algorithms, workflows and other relevant computational tools to model Toxicology, ADME (Absorption, Distribution, Metabolism and Excretion) and other biological activities. The resulting models will be used in the regulatory chemical toxicity assessments and the CADD (Computer-Aided Drug Discovery) process.
1. Low Y, Uehara T, Minowa Y, Yamada H, Ohno Y, Urushidani T, Sedykh A, Muratov E, Kuz'min V, Fourches D, Zhu H, Rusyn I*, Tropsha A* Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches. Chem. Res. Tox. 2011; (24):1251-62.
2. Nakagawa-Goto K*, Wu P, Lai C, Hamel E, Zhu H, Zhang L, Kozaka T, Bastow K F*, and Lee K H* Antitumor Agents 284. New Desmosdumotin B Analogues with Bicyclic B-ring as Potent Cytotoxic and Antitubulin Agents. J. Med. Chem. 2011; (54): 1244-1255.
3. Sedykh A, Zhu H, Tang H, Zhang L, Richard A, Rusyn I*, and Tropsha A* Use of in vitro HTS-Derived Concentration-Response Data as Biological Descriptors Improves the Accuracy of QSAR Models of in vivo Toxicity. Environ. Health Perspect. 2011; (119): 364-370.
4. Nakagawa-Goto K*, Chang P, Lai C, Hung H, Chen T, Wu P, Zhu H, Sedykh A, Bastow K F*, Lee K H* Antitumor Agents. 280. Multidrug Resistance-Selective Desmosdumotin B Analogues. J. Med. Chem. 2010; (53): 6699Ė6705.
5. Zhou T, Chen C H, Shi Q, Zhu H, Huang L, Ho P, Lee K H* Anti-AIDS Agents 79. Design, Synthesis, Molecular Modeling and Structure-Activity Relationships of Novel Dicamphanoyl -2',2'-dimethyldihydropyranochromone (DCP) Analogs as Potent Anti-HIV Agents. Bioorg. Med. Chem. 2010; (18): 6678-6689.
6. Rodgers A D, Zhu H, Fourches D, Rusyn I*, Tropsha A* Modeling Adverse Liver Effects of Drugs Using kNN QSAR Method. Chem. Res. Tox. 2010; (23): 724-732.
7. Zhu H, Martin M T, Ye L, Sedykh A, Young M D, Tropsha A* Combinatorial QSAR Modeling of Rat Acute Toxicity by Oral Exposure. Chem. Res. Tox. 2009; (22): 1913-1921.
8. Zhu H, Ye L, Richard A, Golbraikh A, Rusyn I*, Tropsha A* A Novel Two-step Hierarchical Quantitative Structure Activity Relationship Modeling Workflow for Predicting Acute Toxicity of Chemicals in Rodents. Environ. Health Perspect. 2009; (117): 1257-1264.
9. Tetko I V*, Sushko I, Pandey AK, Zhu H, Tropsha A, Papa E, Oberg T, Todeschini R, Fourches D, Varnek A Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection. J. Chem. Inf. Model. 2008; (48): 1733-1746.
10. Zhang L, Zhu H, Oprea T, Golbraikh A, Tropsha A* QSAR Modeling of the Blood-Brain Barrier Permeability for Diverse Organic Compounds. Pharm. Res. 2008; (25): 1902-1914.
11. Zhu H, Rusyn I, Richard A, Tropsha A* Use of cell viability assay data improves the prediction accuracy of conventional quantitative structure-activity relationship models of animal carcinogenicity. Environ. Health Perspect. 2008; (116): 506-513.
12. Zhu H, Tropsha A*, Fourches D, Varnek A, Papa E, Gramatica P, Oberg T, Dao P, Cherkasov A, Tetko I V. Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. J. Chem. Inf. Model 2008; (48): 766-784.
13. Zhu H, Sedykh A, Chakravarti S K, Klopman G* A New Group Contribution Approach to the Calculation of LogP. Curr. Comput.-Aided Mol. Design 2005; (1): 3-9.
14. Klopman G*, Zhu H. Recent Methodologies for the Estimation of N-Octanol /Water Partition Coefficients and their Use in the Prediction of Membrane Transport Properties of Drugs. Mini-Rev. Med. Chem. 2005; (5): 127-133.
15. Klopman G*, Zhu H, Fuller M A, Saiakov R D. Searching for an Enhanced Prediction Tool for Mutagenicity. SAR QSAR Environ. Res. 2004; (15): 251-263.
16. Klopman G*, Chakravarti S K, Zhu H, Ivanov J, Saiakov R D. ESP: A Method to Predict Toxicity and Pharmacological Properties of Chemicals using Multiple MCASE Databases. J. Chem. Inform. Comput. Sci. 2004; (44): 704-715.
17. Klopman G*, Zhu H, Ecker G, Chiba P. MCASE Study of the Multidrug Resistance Reversal Activity of Propafenone Analogs. J. Comput.-Aided Mol. Design 2003; (17): 291-297.
18. Klopman G*, Zhu H. Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach. J. Chem. Inform. Comput. Sci. 2001; (41): 439-445.
19. Zhu H, Fan Y, Shi N, Zhou J* Activity and Conformation Changes of Dihydrofolate Reductase in Reverse Micelles. Arch. Biochem. Biophy. 1999; (368): 61-66.
20. Zhu H, Fan Y, Shi N, Zhou J* The Enzymological Researches in Reverse Micellar Systems. Prog. Biochem. Biophy. 1998; (25): 204-210. (in Chinese)
21. Liu YW*, Zhao YE, Wang LB, Wang RW, Liang HB, Zhu H, Cao XZ. Synthesis of Long Aliphatic Carbochain Porphyrins and their LB films and Study on Their Gas Sensitivity. Chem. J. Chinese Univ. 1997; (18): 682-684. (in Chinese)