| Molecular dynamics simulations and novel drug discovery X Liu, D Shi, S Zhou, H Liu, H Liu, X Yao Expert opinion on drug discovery 13 (1), 23-37, 2018 | 423 | 2018 |
| Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ... Journal of chemical information and modeling 50 (12), 2094-2111, 2010 | 274 | 2010 |
| MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm Q Bai, S Tan, T Xu, H Liu, J Huang, X Yao Briefings in bioinformatics 22 (3), bbaa161, 2021 | 217 | 2021 |
| Diagnosing breast cancer based on support vector machines HX Liu, RS Zhang, F Luan, XJ Yao, MC Liu, ZD Hu, BT Fan Journal of chemical information and computer sciences 43 (3), 900-907, 2003 | 168 | 2003 |
| QSAR prediction of estrogen activity for a large set of diverse chemicals under the guidance of OECD principles H Liu, E Papa, P Gramatica Chemical research in toxicology 19 (11), 1540-1548, 2006 | 165 | 2006 |
| Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM–GBSA calculation J Du, H Sun, L Xi, J Li, Y Yang, H Liu, X Yao Journal of computational chemistry 32 (13), 2800-2809, 2011 | 164 | 2011 |
| CoMPARA: collaborative modeling project for androgen receptor activity K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ... Environmental Health Perspectives 128 (2), 027002, 2020 | 159 | 2020 |
| Prediction of the isoelectric point of an amino acid based on GA-PLS and SVMs HX Liu, RS Zhang, XJ Yao, MC Liu, ZD Hu, BT Fan Journal of chemical information and computer sciences 44 (1), 161-167, 2004 | 155 | 2004 |
| Accurate Quantitative Structure−Property Relationship Model To Predict the Solubility of C60 in Various Solvents Based on a Novel Approach Using a Least … H Liu, X Yao, R Zhang, M Liu, Z Hu, B Fan The Journal of Physical Chemistry B 109 (43), 20565-20571, 2005 | 145 | 2005 |
| The molecular mechanism of bisphenol A (BPA) as an endocrine disruptor by interacting with nuclear receptors: insights from molecular dynamics (MD) simulations L Li, Q Wang, Y Zhang, Y Niu, X Yao, H Liu PloS one 10 (3), e0120330, 2015 | 140 | 2015 |
| Preparation and In vitro Evaluation of Ethosomal Total Alkaloids of Sophora alopecuroides Loaded by a Transmembrane pH-Gradient Method Y Zhou, Y Wei, H Liu, G Zhang, X Wu Aaps Pharmscitech 11, 1350-1358, 2010 | 140 | 2010 |
| QSAR models for the prediction of binding affinities to human serum albumin using the heuristic method and a support vector machine CX Xue, RS Zhang, HX Liu, XJ Yao, MC Liu, ZD Hu, BT Fan Journal of chemical information and computer sciences 44 (5), 1693-1700, 2004 | 113 | 2004 |
| Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes P Xiao, W Yan, L Gou, YN Zhong, L Kong, C Wu, X Wen, Y Yuan, S Cao, ... Cell 184 (4), 943-956. e18, 2021 | 109 | 2021 |
| Application advances of deep learning methods for de novo drug design and molecular dynamics simulation Q Bai, S Liu, Y Tian, T Xu, AJ Banegas‐Luna, H Pérez‐Sánchez, J Huang, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1581, 2022 | 108 | 2022 |
| RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions X Wang, Y Li, J Qiu, G Chen, H Liu, B Liao, CY Hsieh, X Yao Chemical Engineering Journal 420, 129845, 2021 | 102 | 2021 |
| Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435 W Xue, D Pan, Y Yang, H Liu, X Yao Antiviral research 93 (1), 126-137, 2012 | 98 | 2012 |
| Molecular dynamics simulation, free energy calculation and structure-based 3D-QSAR studies of B-RAF kinase inhibitors Y Yang, J Qin, H Liu, X Yao Journal of chemical information and modeling 51 (3), 680-692, 2011 | 98 | 2011 |
| QSAR study of Ethyl 2-[(3-Methyl-2, 5-dioxo (3-pyrrolinyl)) amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-κB Mediated Gene Expression based … HX Liu, RS Zhang, XJ Yao, MC Liu, ZD Hu, BT Fan Journal of chemical information and computer sciences 43 (4), 1288-1296, 2003 | 98 | 2003 |
| Influence of interface structure on the properties of ZnO/graphene composites: a theoretical study by density functional theory calculations W Geng, X Zhao, H Liu, X Yao The Journal of Physical Chemistry C 117 (20), 10536-10544, 2013 | 96 | 2013 |
| Spectroscopic studies on binding of shikonin to human serum albumin W He, Y Li, J Tian, H Liu, Z Hu, X Chen Journal of Photochemistry and Photobiology A: Chemistry 174 (1), 53-61, 2005 | 96 | 2005 |