Publications

Articles

Year 2008

20. Qing-You Zhang , Lu Xu. Method of Atom-pair Space Distance and its appalication . Chem. J. Chin. Univ. 2008 , 29 (7), 1438-1442.

19. Qing-You Zhang, Jo?o Aires-de-Sousa, Lu Xu. Chirality codes and applications. Comput. Appl. Chem. 2008 , 25(6), 733-736.

Year 2007

18. Qing-You Zhang, Joao Aires-de-Sousa. Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors. J. Chem. Inf. Model. 2006,47(1),1-8.

Year 2006

17. Lu Xu, Qing-You Zhang, Jun Wang, Lin Dong. Extended Topological Indices and Prediction of Activities of Chiral Compounds. Chemometr Intell Lab, 2006, 82 (1-2), 37-43.

16. Joao Aires-de-Sousa, Qing-You Zhang. In silico prediction of mutagenicity using molecular maps of atom-level properties (MOLMAPs) and empirical physicochemical descriptors. Amer. Chem. Soc. Abst. of Papers. 231: 91-CINF MAR 26, 2006.

15. Qing-You Zhang, Joao Aires-de-Sousa. Physicochemical Stereodescriptors of Atomic Chiral Centers. J. Chem. Inf. Model. 2006,46(6),2278-2287.

Year 2005

14. Qing-You Zhang, Goncalo Carrera, Mario J. S. Gomes, and Joao Aires-de-Sousa. Automatic Assignment of Absolute Configuration from 1D NMR Data. J. Org. Chem. 2005, 70 (6), 2120-2130. Abstract Full: HTML / PDF (452K)

13. Qing-You Zhang, Joao Aires-de-Sousa. Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers. J. Chem. Inf. Model.2005, 45(6), 1775-1783. Abstract Full: HTML / PDF (269K) Supporting Info

Year 2004

12. Qing-You Zhang, Yu-Hua Qi, Jun Wang, Cao-Cao Luo, Lu Xu. Applications of the Periphery of Projection in Studies on the Quantitative Structure-activity Relationship of Nitrobenzenes. Chem. J. Chin. Univ. 2004, 25 (4), 622-626.

11. Qing-You Zhang, Yu-Hua Qi, Jun Wang, Lin Dong, Lu Xu. Prediction of Properties of Chiral Compounds by Extending Am Index. Chem. J. Chin. Univ. 2004, 25 (8), 1438-1441.

10. Yu-Hua Qi, Qing-You Zhang, Cao-Cao Luo, Jun Wang, Lu Xu. Application of Tree Structured Fingerprint to the Prediction of Pk(a) of Pyridine Derivatives. Chem. J. Chin. Univ. 2004, 25 (6), 1100-1103.

9. Qing-You Zhang, Cao-Cao Luo, Yu-Hua Qi, Lin Dong, Jun Wang, Lu Xu. Peripheries of Molecular Projection in Three-dimensional Space and Studies of Quantitative Structure-activity Relationship. Chin. J. Chem. 2004, 22 (6), 605-610.

8. Jun Wang, Qing-You Zhang, Lin Dong, Lu Xu. Chiral Topological Charge Indices and Quantitative Structure-activity Relationship. Comput. Appl. chem. 2004, 21(6), 849-851.

7. Jun Wang, Qing-You Zhang, Yu-Hua Qi, Lu Xu. Topology Indices and QSAR Studies of Chiral Compounds. Acta Chimica Sinica.2004, 62 (19), 1907-1911.

Year 2002

6. Yu-Hua Qi, Qing-You Zhang, Lu Xu. Correlation Analysis of the Structures and Stability Constants of Gadolinium(III) Complexes. J. Chem. Inf. Comput. Sci., 2002, 42, 1471-1475. Abstract Full: HTML / PDF (85K)

5. Qing-You Zhang, Lu Xu. Application of Atom-Triple Method in Studies on Quantitative Structure-Activity Relationship. Chin. J. Appl. Chem.. 2002, 19(5): 420-424.

4. Qing-You Zhang, Lu Xu, Wen-jun Zhang. Applications of Generalized Torsion Angles in Studies on Quantitative Structure-activity Relationship. Chem. J. Chin. Univ.. 2002, 23(6): 1053-1055.

3. Qing-You Zhang, Lu Xu. Graphical Representation and Similarity of DNA Primary Sequences. Chem. J. Chin. Univ.. 2002, 23(7), 1255-1258.

2. Qing-You Zhang, Lu Xu. Applications of the Method of Three Dimensional Projection of a Molecule on Quantitative Structure-activity Relationship of Phenol Derivatives. Chem. J. Chin. Univ. 2002, 23(11), 2125-2128.

1. Yu-Hua Qi, Lu Xu, Qing-You Zhang. Studies on Structures and pKa Values of Benzoic Acid Derivatives. Comput. Appl. Chem. 2002, 19(1), 57-59.

 

Oral presentation

  1. 6th European conference of computational chemistry. Tale, Slovakia, Sep., 2006. Qing-You Zhang, Joao Aires-de-Sousa. Molecular Maps of Atom-level Properties (MOLMAPs) calculated from empirical or semi-empirical methods. (Speaker: Qing-You Zhang)
  2. 232nd ACS National Meeting in San Francisco. Sep. 2006. Joao Aires-de-Sousa, Sunil Gupta, Diogo A. R. S. Latino, Qing-You Zhang. Classification of organic and bio-organic reactions with MOLMAP physicochemical descriptors. (Speaker: Joao Aires-de-Sousa)
  3. 231st ACS National Meeting in Atlanta. Mar. 2006. Joao Aires-de-Sousa, Qing-You Zhang. In silico prediction of mutagenicity using molecular maps of atom-level properties (MOLMAPs) and empirical physicochemical descriptors. (Speaker: Joao Aires-de-Sousa)
  4. Qing-You Zhang , Diogo A. R. S. Latino, Jo?o Aires-de-Sousa. Molecular Maps of Atom-level Properties (MOLMAPs). (Inviting report). PubChem, National Institute of Health, Bethesda , USA . Feb., 2007. (Speaker: Qing-You Zhang)

Poster

  1. Qing-You Zhang,Joao Aires-de-Sousa.Descriptors of Chemical Reactivity and Application to Mutagenicity Prediction.Seventh International Conference on Chemical Structures. Noordwijkerhout, The Netherlands. Jun., 2005 (poster)
  2. Qing-You Zhang,Joao Aires-de-Sousa.Automatic Classification of Chemical Reactions Without Assignment of Reaction Centers.Seventh International Conference on Chemical Structures. Noordwijkerhout, The Netherlands. Jun., 2005 (poster)
  3. Qing-You Zhang,Joao Aires-de-Sousa. Chiral QSPR Analysis of 13C NMR Behavior in Chiral Solvents.Seventh International Conference on Chemical Structures. Noordwijkerhout, The Netherlands. Jun., 2005 (poster)
  4. Qing-You Zhang, Joao Aires-de-Sousa, Automatic Assignment of Absolute Configuration from 1D NMR Data. International Conference on Chemometrics and Bioinformatics in Asia, China, Oct., 2004 (poster)
  5. Goncalo Carrera, Qing-You Zhang, Joao Aires-de-Sousa. Prediction of the melting point of ionic liquids by regression trees and neural networks. International Conference on Chemometrics and Bioinformatics in Asia. China, Oct., 2004. (poster)