| In silico ADME/T modelling for rational drug design Y Wang, J Xing, Y Xu, N Zhou, J Peng, Z Xiong, X Liu, X Luo, C Luo, ... Quarterly reviews of biophysics 48 (4), 488-515, 2015 | 380 | 2015 |
| Data-driven machine learning in environmental pollution: gains and problems X Liu, D Lu, A Zhang, Q Liu, G Jiang Environmental science & technology 56 (4), 2124-2133, 2022 | 279 | 2022 |
| Prenatal exposure to per-and polyfluoroalkyl substances (PFASs) and association between the placental transfer efficiencies and dissociation constant of serum proteins–PFAS … K Gao, T Zhuang, X Liu, J Fu, J Zhang, J Fu, L Wang, A Zhang, Y Liang, ... Environmental science & technology 53 (11), 6529-6538, 2019 | 177 | 2019 |
| Evaluation of the binding performance of flavonoids to estrogen receptor alpha by Autodock, Autodock Vina and Surflex-Dock Q Xue, X Liu, P Russell, J Li, W Pan, J Fu, A Zhang Ecotoxicology and Environmental Safety 233, 113323, 2022 | 127 | 2022 |
| Computational methods for drug design and discovery: focus on China M Zheng, X Liu, Y Xu, H Li, C Luo, H Jiang Trends in pharmacological sciences 34 (10), 549-559, 2013 | 106 | 2013 |
| In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion X Liu, Y Xu, S Li, Y Wang, J Peng, C Luo, X Luo, M Zheng, K Chen, ... Journal of cheminformatics 6, 1-14, 2014 | 70 | 2014 |
| Distinguishing the sources of silica nanoparticles by dual isotopic fingerprinting and machine learning X Yang, X Liu, A Zhang, D Lu, G Li, Q Zhang, Q Liu, G Jiang Nature Communications 10 (1), 1620, 2019 | 56 | 2019 |
| Structure-based design and synthesis of C-1-and C-4-modified analogs of zanamivir as neuraminidase inhibitors E Feng, WJ Shin, X Zhu, J Li, D Ye, J Wang, M Zheng, JP Zuo, KT No, ... Journal of Medicinal Chemistry 56 (3), 671-684, 2013 | 56 | 2013 |
| Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched? Q Shen, B Xiong, M Zheng, X Luo, C Luo, X Liu, Y Du, J Li, W Zhu, J Shen, ... Journal of chemical information and modeling 51 (2), 386-397, 2011 | 47 | 2011 |
| TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds X Liu, Y Gao, J Peng, Y Xu, Y Wang, N Zhou, J Xing, X Luo, H Jiang, ... Bioinformatics 31 (12), 2049-2051, 2015 | 42 | 2015 |
| Non-covalent interactions with aromatic rings: current understanding and implications for rational drug design S Li, Y Xu, Q Shen, X Liu, J Lu, Y Chen, T Lu, C Luo, X Luo, M Zheng, ... Current pharmaceutical design 19 (36), 6522-6533, 2013 | 40 | 2013 |
| SepPCNET: deeping learning on a 3D surface electrostatic potential point cloud for enhanced toxicity classification and its application to suspected environmental estrogens L Wang, L Zhao, X Liu, J Fu, A Zhang Environmental Science & Technology 55 (14), 9958-9967, 2021 | 35 | 2021 |
| Estrogenic activity of benzotriazole UV stabilizers evaluated through in vitro assays and computational studies H Feng, H Cao, J Li, H Zhang, Q Xue, X Liu, A Zhang, J Fu Science of The Total Environment 727, 138549, 2020 | 34 | 2020 |
| Combinatorial pharmacophore-based 3D-QSAR analysis and virtual screening of FGFR1 inhibitors N Zhou, Y Xu, X Liu, Y Wang, J Peng, X Luo, M Zheng, K Chen, H Jiang International Journal of Molecular Sciences 16 (6), 13407-13426, 2015 | 29 | 2015 |
| Knowledge-based scoring functions in drug design: 3. A two-dimensional knowledge-based hydrogen-bonding potential for the prediction of protein–ligand interactions M Zheng, B Xiong, C Luo, S Li, X Liu, Q Shen, J Li, W Zhu, X Luo, H Jiang Journal of chemical information and modeling 51 (11), 2994-3004, 2011 | 26 | 2011 |
| The effect of structural diversity on ligand specificity and resulting signaling differences of estrogen receptor α Q Xue, X Liu, XC Liu, WX Pan, JJ Fu, AQ Zhang Chemical Research in Toxicology 32 (6), 1002-1013, 2019 | 25 | 2019 |
| Combinatorial pharmacophore modeling of organic cation transporter 2 (OCT2) inhibitors: insights into multiple inhibitory mechanisms Y Xu, X Liu, S Li, N Zhou, L Gong, C Luo, X Luo, M Zheng, H Jiang, ... Molecular pharmaceutics 10 (12), 4611-4619, 2013 | 25 | 2013 |
| Combinatorial pharmacophore modeling of multidrug and toxin extrusion transporter 1 inhibitors: a theoretical perspective for understanding multiple inhibitory mechanisms Y Xu, X Liu, Y Wang, N Zhou, J Peng, L Gong, J Ren, C Luo, X Luo, ... Scientific Reports 5 (1), 13684, 2015 | 24 | 2015 |
| Length-specific occurrence and profile of perfluoroalkyl acids (PFAAs) in animal protein feeds X Li, K Gao, S Dong, X Liu, K Fu, P Wang, A Zhang, X Su, J Fu Journal of Hazardous Materials 373, 224-231, 2019 | 18 | 2019 |
| Identification of two-dimensional copper signatures in human blood for bladder cancer with machine learning W Wang, X Liu, C Zhang, F Sheng, S Song, P Li, S Dai, B Wang, D Lu, ... Chemical science 13 (6), 1648-1656, 2022 | 16 | 2022 |