Collaboration with researchers in Lanzhou University (China)

Publications of P. Gramatica with proff. Huanxiang Liu and Jiazhong Li of the School of Pharmacy and Prof. Xiaojun Yao of the Department of Chemistry:

Wang, Yuwei. Han, Rui Zhang, Huimin, Liu, Hongli, Li, Jiazhong, Liu, Huanxiang, Gramatica, Paola; Combined Ligand/Structure-Based Virtual Screening and Molecular Dynamics Simulations of Steroidal Androgen Receptor Antagonists , Biomed Res. Int. , 2017, 1-18. DOI: 10.1155/2017/3572394

Jiazhong Li, Fang Bai, Huanxiang Liu, Paola Gramatica;Ligand Efficiency Outperforms pIC50 both on 2D MLR and 3D CoMFA Models – A Case Study on AR Antagonists, Chemical Biology & Drug Design, 2015, 86, 1501-1517. DOI: 10.1111/cbdd.12619

Yuwei Wang · Fang Bai · Hong Cao · Jiazhong Li · Huanxiang Liu · Paola Gramatica; A Combined Quantitative Structure-Activity Relationship Research of Quinolinone Derivatives as Androgen Receptor Antagonists, Comb. Chem.& HTS, 2015; 18(9), 834-845. DOI:10.2174/1386207318666150831125750

Shao, Y., Liu, J., Wang, M., Shi, L., Yao, X., Gramatica, P.;Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods, Atmospheric Environment, 2014, 88, 212-218. DOI:10.1016/j.atmosenv.2013.12.018.

JZ Li, JJ He, BL Lei, HX Liu, P Gramatica; The influence of molecular lowest-energy conformation on the quality of the subsequent quantitative structure-activity relationship models, J. Comput. Sci. & Engin.  2013, 9, 326-355.

Li, J, Li, S. ; Bai, C.; Liu, HX; Gramatica, P; Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis, J. Mol. Graph Mod. , 2013 , 44 , 266-277 DOI: 10.1016/j.jmgm.2013.07.004

Jiazhong Li, Huanxiang Liu, Xin Huo, Paola Gramatica; Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms, Mol. Inf.  2013, (32), 193-202. DOI: 10.1002/minf.201200089

Huo, Xing, Li, Jiazhong, Gramatica, Paola; Quantitative structure-activity relationship analysis of a novel series of chemicals antagonizing WT and MT AR ,Chemom. Int.Lab. Sys., 2011, 107, 283-289. DOI: 10.1016/j.chemolab.2011.04.013

Lili Xi, Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Paola Gramatica; Prediction of Infinite-dilution activity coefficients of organic solutes in Ionic Liquids Using Temperature-dependent Quantitative Structure-Property Relationship method, Chem. Engineering J., 2010, 163, 195-201.  DOI:10.1016/j.cej.2010.07.023

Beilei Lei, Yimeng Ma, Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Paola Gramatica; Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method,  Atmospheric Environ, 2010, 44, 2954-2960. DOI: 10.1016/j.atmosenv.2010.05.021

Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica; A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists J. Comput. Chem. 2010, 31( 5), 973-985, , DOI 10.1002/jcc.21383

Liu, X. Yao and P. Gramatica*; The Applications of Machine Learning Algorithms in the Modeling of Estrogen-like Chemicals Comb. Chem. & H. T S..(special issue on “Machine learning for virtual screening”) 2009, 12 (5) 490-496.

Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica; QSAR Study of Malonyl-CoA Decarboxylase Inhibitors Using GA-MLR and A New Strategy of Consensus Modeling, J. Comput. Chem.,2008, 29, 2636-2647. DOI 10.1002/jcc.21002

Collaboration with Milano Chemometrics and QSAR Research Group of Milano Bicocca University

Gramatica collaborated intensively in the period 1994-2000 and then irregularly till 2002 with Milano Chemometrics and QSAR Research Group of Milano Bicocca University (Prof. Todeschini, Dr. Consonni, Dr. Pavan PhD with an Insubria Fellowship under the European BEAM project) in several applications of molecular descriptors (mainly WHIM) to QSAR modelling of properties/activities of organic pollutants of environmental concern, publishing more than 25 joint papers.