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2020 – today
- 2022
[j98]Mingyang Wang, Huiyong Sun
, Jike Wang, Jinping Pang, Xin Chai, Lei Xu, Honglin Li, Dongsheng Cao, Tingjun Hou:
Comprehensive assessment of deep generative architectures for de novo drug design. Briefings Bioinform. 23(1) (2022)- [j97]Dejun Jiang, Huiyong Sun, Jike Wang, Chang-Yu Hsieh, Yuquan Li, Zhenxing Wu, Dong-Sheng Cao, Jian Wu, Tingjun Hou:
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning. Briefings Bioinform. 23(2) (2022) - [j96]Xiao-Chen Zhang, Jia-Cai Yi, Guo-Ping Yang, Chengkun Wu, Tingjun Hou, Dong-Sheng Cao:
ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images. Briefings Bioinform. 23(2) (2022) - [j95]Rongfan Tang, Pengcheng Chen, Zhe Wang, Lingling Wang, Haiping Hao, Tingjun Hou, Huiyong Sun:
Characterizing the stabilization effects of stabilizers in protein-protein systems with end-point binding free energy calculations. Briefings Bioinform. 23(3) (2022) - [j94]Zhenxing Wu, Dejun Jiang, Jike Wang, Xujun Zhang, Hongyan Du, Lurong Pan, Chang-Yu Hsieh, Dongsheng Cao, Tingjun Hou:
Knowledge-based BERT: a method to extract molecular features like computational chemists. Briefings Bioinform. 23(3) (2022) - [j93]Ning-Ning Wang, Xiang-Gui Wang, Guo-Li Xiong, Zi-Yi Yang, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes. J. Cheminformatics 14(1): 23 (2022) - [i1]Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Min Wu, Tingjun Hou, Mingli Song:
Root-aligned SMILES for Molecular Retrosynthesis Prediction. CoRR abs/2203.11444 (2022) - 2021
- [j92]Jie Dong, Min-Feng Zhu, Yong-Huan Yun, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study. Briefings Bioinform. 22(1): 474-484 (2021) - [j91]Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Haiyang Zhong, Gaoang Wang, Xiaojun Yao, Lei Xu, Dong-Sheng Cao, Tingjun Hou:
Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions. Briefings Bioinform. 22(1): 497-514 (2021) - [j90]Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Jinping Pang, Gaoang Wang, Haiyang Zhong, Lei Xu, Dong-Sheng Cao, Tingjun Hou:
Beware of the generic machine learning-based scoring functions in structure-based virtual screening. Briefings Bioinform. 22(3) (2021) - [j89]Jike Wang, Dong-Sheng Cao, Cunchen Tang, Lei Xu, Qiaojun He, Bo Yang, Xi Chen, Huiyong Sun, Tingjun Hou:
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges. Briefings Bioinform. 22(3) (2021) - [j88]Guo-Li Xiong, Wen-Ling Ye, Chao Shen, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Improving structure-based virtual screening performance via learning from scoring function components. Briefings Bioinform. 22(3) (2021) - [j87]Zi-Yi Yang, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Scopy: an integrated negative design python library for desirable HTS/VS database design. Briefings Bioinform. 22(3) (2021) - [j86]Zhenxing Wu, Minfeng Zhu, Yu Kang, Elaine Lai-Han Leung, Tailong Lei, Chao Shen, Dejun Jiang, Zhe Wang, Dong-Sheng Cao, Tingjun Hou:
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets. Briefings Bioinform. 22(4) (2021) - [j85]Zi-Yi Yang, Jie Dong, Zhi-Jiang Yang, Mingzhu Yin, Hong-Li Jiang, Ai-Ping Lu, Xiang Chen, Tingjun Hou, Dong-Sheng Cao:
ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds. Briefings Bioinform. 22(4) (2021) - [j84]Li Fu, Zi-Yi Yang, Zhi-Jiang Yang, Ming-Zhu Yin, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
QSAR-assisted-MMPA to expand chemical transformation space for lead optimization. Briefings Bioinform. 22(5) (2021) - [j83]Chao Shen, Gaoqi Weng, Xujun Zhang, Elaine Lai-Han Leung, Xiaojun Yao, Jinping Pang, Xin Chai, Dan Li, Ercheng Wang, Dong-Sheng Cao, Tingjun Hou:
Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening? Briefings Bioinform. 22(5) (2021) - [j82]Zhenxing Wu, Dejun Jiang, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Dong-Sheng Cao, Tingjun Hou:
Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method. Briefings Bioinform. 22(5) (2021) - [j81]Zi-Yi Yang, Zhi-Jiang Yang, Yue Zhao, Ming-Zhu Yin, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
PySmash: Python package and individual executable program for representative substructure generation and application. Briefings Bioinform. 22(5) (2021) - [j80]Qing Ye, Xin Chai, Dejun Jiang, Liu Yang, Chao Shen, Xujun Zhang, Dan Li, Dong-Sheng Cao, Tingjun Hou:
Identification of active molecules against Mycobacterium tuberculosis through machine learning. Briefings Bioinform. 22(5) (2021) - [j79]Chengkun Wu, Xiao-Chen Zhang, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules. Briefings Bioinform. 22(6) (2021) - [j78]Xiao-Chen Zhang, Chengkun Wu, Zhi-Jiang Yang, Zhen-Xing Wu, Jia-Cai Yi, Chang-Yu Hsieh, Tingjun Hou, Dong-Sheng Cao:
MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction. Briefings Bioinform. 22(6) (2021) - [j77]Xujun Zhang, Chao Shen, Xueying Guo, Zhe Wang, Gaoqi Weng, Qing Ye, Gaoang Wang, Qiaojun He, Bo Yang, Dong-Sheng Cao, Tingjun Hou:
ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions. J. Cheminformatics 13(1): 6 (2021) - [j76]Dejun Jiang, Zhenxing Wu, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Zhe Wang, Chao Shen, Dong-Sheng Cao, Jian Wu, Tingjun Hou:
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models. J. Cheminformatics 13(1): 12 (2021) - [j75]Chao Shen, Xueping Hu, Junbo Gao, Xujun Zhang, Haiyang Zhong, Zhe Wang, Lei Xu, Yu Kang, Dong-Sheng Cao, Tingjun Hou:
The impact of cross-docked poses on performance of machine learning classifier for protein-ligand binding pose prediction. J. Cheminformatics 13(1): 81 (2021) - [j74]Zi-Yi Yang, Li Fu, Ai-Ping Lu, Shao Liu, Tingjun Hou, Dong-Sheng Cao:
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion. J. Cheminformatics 13(1): 86 (2021) - [j73]Ercheng Wang, Weitao Fu, Dejun Jiang, Huiyong Sun, Junmei Wang, Xujun Zhang, Gaoqi Weng, Hui Liu, Peng Tao, Tingjun Hou:
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations. J. Chem. Inf. Model. 61(6): 2844-2856 (2021) - [j72]Hongyan Du, Junbo Gao, Gaoqi Weng, Jun-Jie Ding, Xin Chai, Jinping Pang, Yu Kang, Dan Li, Dong-Sheng Cao, Tingjun Hou:
CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors. Nucleic Acids Res. 49(Database-Issue): D1122-D1129 (2021) - [j71]Gaoqi Weng, Chao Shen, Dong-Sheng Cao, Junbo Gao, Xiaowu Dong, Qiaojun He, Bo Yang, Dan Li, Jian Wu, Tingjun Hou:
PROTAC-DB: an online database of PROTACs. Nucleic Acids Res. 49(Database-Issue): D1381-D1387 (2021) - [j70]Jike Wang, Chang-Yu Hsieh, Mingyang Wang, Xiaorui Wang, Zhenxing Wu, Dejun Jiang, Benben Liao, Xujun Zhang, Bo Yang, Qiaojun He, Dongsheng Cao, Xi Chen, Tingjun Hou:
Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning. Nat. Mach. Intell. 3(10): 914-922 (2021) - 2020
- [j69]Chao Shen, Zhe Wang, Xiaojun Yao, Youyong Li, Tailong Lei, Ercheng Wang, Lei Xu, Feng Zhu, Dan Li, Tingjun Hou:
Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power. Briefings Bioinform. 21(1): 282-297 (2020) - [j68]Jike Wang, Dong-Sheng Cao, Cunchen Tang, Xi Chen, Huiyong Sun, Tingjun Hou:
Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning. Bioinform. 36(18): 4721-4728 (2020) - [j67]Dejun Jiang, Tailong Lei, Zhe Wang, Chao Shen, Dong-Sheng Cao, Tingjun Hou:
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning. J. Cheminformatics 12(1): 16 (2020) - [j66]Li Fu, Lu Liu, Zhi-Jiang Yang, Pan Li, Jun-Jie Ding, Yong-Huan Yun, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis. J. Chem. Inf. Model. 60(1): 63-76 (2020) - [j65]Zi-Yi Yang, Jie Dong, Zhi-Jiang Yang, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Structural Analysis and Identification of False Positive Hits in Luciferase-Based Assays. J. Chem. Inf. Model. 60(4): 2031-2043 (2020) - [j64]Wen-Ling Ye, Chao Shen, Guo-Li Xiong, Jun-Jie Ding, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring. J. Chem. Inf. Model. 60(9): 4216-4230 (2020) - [j63]Ercheng Wang, Hui Liu, Junmei Wang, Gaoqi Weng, Huiyong Sun, Zhe Wang, Yu Kang, Tingjun Hou:
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities. J. Chem. Inf. Model. 60(11): 5353-5365 (2020)
2010 – 2019
- 2019
- [j62]Zhe Wang, Xuwen Wang, Youyong Li, Tailong Lei, Ercheng Wang, Dan Li, Yu Kang, Feng Zhu, Tingjun Hou:
farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods. Bioinform. 35(10): 1777-1779 (2019) - [j61]Ye Jin, Mojie Duan, Xuwen Wang, Xiaotian Kong, Wenfang Zhou, Huiyong Sun, Hui Liu, Dan Li, Huidong Yu, Youyong Li, Tingjun Hou:
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations. J. Chem. Inf. Model. 59(2): 842-857 (2019) - [j60]Zi-Yi Yang, Zhi-Jiang Yang, Jie Dong, Liang-Liang Wang, Liu-Xia Zhang, Jun-Jie Ding, Xiao-Qin Ding, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery. J. Chem. Inf. Model. 59(9): 3714-3726 (2019) - [j59]Zhenxing Wu, Tailong Lei, Chao Shen, Zhe Wang, Dong-Sheng Cao, Tingjun Hou:
ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches. J. Chem. Inf. Model. 59(11): 4587-4601 (2019) - [j58]Gaoqi Weng, Ercheng Wang, Zhe Wang, Hui Liu, Feng Zhu, Dan Li, Tingjun Hou:
HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA. Nucleic Acids Res. 47(Webserver-Issue): W322-W330 (2019) - 2018
- [j57]Wenfang Zhou, Mojie Duan, Weitao Fu, Jinping Pang, Qin Tang, Huiyong Sun, Lei Xu, Shan Chang, Dan Li, Tingjun Hou:
Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays. Genom. Proteom. Bioinform. 16(6): 416-427 (2018) - [j56]Jun Shang, Ben Hu, Junmei Wang, Feng Zhu, Yu Kang, Dan Li, Huiyong Sun, De-Xin Kong, Tingjun Hou:
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products. J. Chem. Inf. Model. 58(6): 1182-1193 (2018) - [j55]Na Liu, Wenfang Zhou, Yue Guo, Junmei Wang, Weitao Fu, Huiyong Sun, Dan Li, Mojie Duan, Tingjun Hou:
Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator. J. Chem. Inf. Model. 58(8): 1652-1661 (2018) - 2017
- [j54]Jun Shang, Huiyong Sun, Hui Liu, Fu Chen, Sheng Tian, Peichen Pan, Dan Li, De-Xin Kong, Tingjun Hou:
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries. J. Cheminformatics 9(1): 25:1-25:16 (2017) - [j53]Ting Feng, Fu Chen, Yu Kang, Huiyong Sun, Hui Liu, Dan Li, Feng Zhu, Tingjun Hou:
HawkRank: a new scoring function for protein-protein docking based on weighted energy terms. J. Cheminformatics 9(1): 66:1-66:15 (2017) - 2016
- [j52]Hui Liu, Tingjun Hou:
CaFE: a tool for binding affinity prediction using end-point free energy methods. Bioinform. 32(14): 2216-2218 (2016) - [j51]Tailong Lei, Youyong Li, Yunlong Song, Dan Li, Huiyong Sun, Tingjun Hou:
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling. J. Cheminformatics 8(1): 6:1-6:19 (2016) - 2015
- [j50]Nan Li, Richard I. Ainsworth, Bo Ding, Tingjun Hou, Wei Wang:
Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 Protease. J. Chem. Inf. Model. 55(7): 1400-1412 (2015) - [j49]Yu Zhang, Lei Xu, Zhiqiang Zhang, Zhiyu Zhang, Longtai Zheng, Dan Li, Youyong Li, Feng Liu, Kunqian Yu, Tingjun Hou, Xuechu Zhen:
Structure-Activity Relationships and Anti-inflammatory Activities of N-Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors. J. Chem. Inf. Model. 55(9): 1994-2004 (2015) - [j48]Peichen Pan, Sheng Tian, Huiyong Sun, Xiaotian Kong, Wenfang Zhou, Dan Li, Youyong Li, Tingjun Hou:
Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models. J. Chem. Inf. Model. 55(12): 2693-2704 (2015) - 2014
- [j47]Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Jian Zhang, Tingjun Hou:
MORT: a powerful foundational library for computational biology and CADD. J. Cheminformatics 6(1): 36 (2014) - [j46]Sheng Tian, Huiyong Sun, Peichen Pan, Dan Li, Xuechu Zhen, Youyong Li, Tingjun Hou:
Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility. J. Chem. Inf. Model. 54(10): 2664-2679 (2014) - [j45]Huiyong Sun, Youyong Li, Sheng Tian, Junmei Wang, Tingjun Hou:
P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape. PLoS Comput. Biol. 10(7) (2014) - 2013
- [j44]Wenkang Huang, Shaoyong Lu, Zhimin Huang, Xinyi Liu, Linkai Mou, Yu Luo, Yanlong Zhao, Yaqin Liu, Zhongjie Chen, Tingjun Hou, Jian Zhang:
Allosite: a method for predicting allosteric sites. Bioinform. 29(18): 2357-2359 (2013) - [j43]Sheng Tian, Youyong Li, Junmei Wang, Xiaojie Xu, Lei Xu, Xiaohong Wang, Lei Chen, Tingjun Hou:
Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines. J. Cheminformatics 5: 5 (2013) - [j42]Shunye Zhou, Youyong Li, Tingjun Hou:
Feasibility of Using Molecular Docking-Based Virtual Screening for Searching Dual Target Kinase Inhibitors. J. Chem. Inf. Model. 53(4): 982-996 (2013) - [j41]Peichen Pan, Youyong Li, Huidong Yu, Huiyong Sun, Tingjun Hou:
Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches. J. Chem. Inf. Model. 53(4): 997-1006 (2013) - [j40]Wei Cui, Yuanhua Cheng, Lingling Geng, Den-Sheng Liang, Tingjun Hou, Mingjuan Ji:
Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling. J. Chem. Inf. Model. 53(5): 1157-1167 (2013) - [j39]Sheng Tian, Youyong Li, Dan Li, Xiaojie Xu, Junmei Wang, Qian Zhang, Tingjun Hou:
Modeling Compound-Target Interaction Network of Traditional Chinese Medicines for Type II Diabetes Mellitus: Insight for Polypharmacology and Drug Design. J. Chem. Inf. Model. 53(7): 1787-1803 (2013) - [j38]Qian Zhang, Junmei Wang, Ginés D. Guerrero, José M. Cecilia, José M. García, Youyong Li, Horacio Emilio Pérez Sánchez, Tingjun Hou:
Accelerated Conformational Entropy Calculations Using Graphic Processing Units. J. Chem. Inf. Model. 53(8): 2057-2064 (2013) - [j37]Huiyong Sun, Youyong Li, Dan Li, Tingjun Hou:
Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches. J. Chem. Inf. Model. 53(9): 2376-2389 (2013) - [j36]Sheng Tian, Huiyong Sun, Youyong Li, Peichen Pan, Dan Li, Tingjun Hou:
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures. J. Chem. Inf. Model. 53(10): 2743-2756 (2013) - [c1]Qian Zhang, José M. García, Junmei Wang, Tingjun Hou, Horacio Emilio Pérez Sánchez:
A GPU based Conformational Entropy Calculation Method. IWBBIO 2013: 735-743 - 2012
- [j35]Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Liling Zhang, Tingjun Hou:
A rule-based algorithm for automatic bond type perception. J. Cheminformatics 4: 26 (2012) - [j34]Mingyun Shen, Sheng Tian, Youyong Li, Qian Li, Xiaojie Xu, Junmei Wang, Tingjun Hou:
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines. J. Cheminformatics 4: 31 (2012) - [j33]Zhiwei Feng, Tingjun Hou, Youyong Li:
Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations. J. Chem. Inf. Model. 52(4): 1005-1014 (2012) - [j32]Dongyue Cao, Junmei Wang, Rui Zhou, Youyong Li, Huidong Yu, Tingjun Hou:
ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs. J. Chem. Inf. Model. 52(5): 1132-1137 (2012) - [j31]Junmei Wang, Tingjun Hou:
Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations. J. Chem. Inf. Model. 52(5): 1199-1212 (2012) - [j30]Zhiwei Feng, Tingjun Hou, Youyong Li:
Concerted Movement in pH-Dependent Gating of FocA from Molecular Dynamics Simulations. J. Chem. Inf. Model. 52(8): 2119-2131 (2012) - [j29]Lin Li, Youyong Li, Liling Zhang, Tingjun Hou:
Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase. J. Chem. Inf. Model. 52(10): 2715-2729 (2012) - 2011
- [j28]Tingjun Hou, Youyong Li, Wei Wang:
Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy. Bioinform. 27(13): 1814-1821 (2011) - [j27]Tingjun Hou, Junmei Wang, Youyong Li, Wei Wang:
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking. J. Comput. Chem. 32(5): 866-877 (2011) - [j26]Junmei Wang, Tingjun Hou:
Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient. J. Comput. Chem. 32(16): 3505-3519 (2011) - [j25]Tingjun Hou, Junmei Wang, Youyong Li, Wei Wang:
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations. J. Chem. Inf. Model. 51(1): 69-82 (2011) - 2010
- [j24]Junmei Wang, Tingjun Hou:
Drug and Drug Candidate Building Block Analysis. J. Chem. Inf. Model. 50(1): 55-67 (2010) - [j23]Wei Cui, Zhuo Wei, Quan Chen, Yuanhua Cheng, Lingling Geng, Jian Zhang, Jianhua Chen, Tingjun Hou, Mingjuan Ji:
Structure-Based Design of Peptides against G3BP with Cytotoxicity on Tumor Cells. J. Chem. Inf. Model. 50(3): 380-387 (2010) - [j22]Yaxue Zhao, Xuefeng Lu, Chao-Yie Yang, Zhimin Huang, Wei Fu, Tingjun Hou, Jian Zhang:
Computational Modeling Toward Understanding Agonist Binding on Dopamine 3. J. Chem. Inf. Model. 50(9): 1633-1643 (2010)
2000 – 2009
- 2009
- [j21]Junmei Wang, Tingjun Hou, Xiaojie Xu:
Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas. J. Chem. Inf. Model. 49(3): 571-581 (2009) - 2007
- [j20]William A. McLaughlin, Ken Chen, Tingjun Hou, Wei Wang:
On the detection of functionally coherent groups of protein domains with an extension to protein annotation. BMC Bioinform. 8 (2007) - [j19]Tingjun Hou, Junmei Wang, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification. J. Chem. Inf. Model. 47(1): 208-218 (2007) - [j18]Tingjun Hou, Junmei Wang, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery, 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules? J. Chem. Inf. Model. 47(2): 460-463 (2007) - [j17]Junmei Wang, George Krudy, Tingjun Hou, Wei Zhang, George Holland, Xiaojie Xu:
Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis. J. Chem. Inf. Model. 47(4): 1395-1404 (2007) - [j16]Tingjun Hou, Junmei Wang, Youyong Li:
ADME Evaluation in Drug Discovery, 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine. J. Chem. Inf. Model. 47(6): 2408-2415 (2007) - 2006
- [j15]Tingjun Hou, Ken Chen, William A. McLaughlin, Benzhuo Lu, Wei Wang:
Computational Analysis and Prediction of the Binding Motif and Protein Interacting Partners of the Abl SH3 Domain. PLoS Comput. Biol. 2(1) (2006) - 2005
- [j14]Wei Zhang, Tingjun Hou, Xiaojie Xu:
New Born Radii Deriving Method for Generalized Born Model. J. Chem. Inf. Model. 45(1): 88-93 (2005) - 2004
- [j13]Tingjun Hou, Ke Xia, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. J. Chem. Inf. Model. 44(1): 266-275 (2004) - [j12]Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]. J. Chem. Inf. Model. 44(2): 766-770 (2004) - [j11]Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas [J. Chem. Inf. Comput. Sci. 1058-1067(2003)]. J. Chem. Inf. Model. 44(4): 1516 (2004) - [j10]Wei Zhang, Tingjun Hou, Xuebin Qiao, Xiaojie Xu:
Some Basic Data Structures and Algorithms for Chemical Generic Programming. J. Chem. Inf. Model. 44(5): 1571-1575 (2004) - [j9]Tingjun Hou, Wei Zhang, Ke Xia, Xuebin Qiao, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties. J. Chem. Inf. Model. 44(5): 1585-1600 (2004) - 2003
- [j8]Tingjun Hou, Lili Zhu, Lirong Chen, Xiaojie Xu:
Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies. J. Chem. Inf. Comput. Sci. 43(1): 273-287 (2003) - [j7]Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas. J. Chem. Inf. Comput. Sci. 43(3): 1058-1067 (2003) - [j6]Tingjun Hou, Xiaojie Xu:
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors. J. Chem. Inf. Comput. Sci. 43(6): 2137-2152 (2003) - 2002
- [j5]Tingjun Hou, Wei Zhang, Xiaojie Xu:
Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics. J. Comput. Aided Mol. Des. 16(1): 27-41 (2002) - [j4]Xuebin Qiao, Tingjun Hou, Wei Zhang, SenLi Guo, Xiaojie Xu:
A 3D Structure Database of Components from Chinese Traditional Medicinal Herbs. J. Chem. Inf. Comput. Sci. 42(3): 481-489 (2002) - 2001
- [j3]Lili Zhu, Tingjun Hou, Lirong Chen, Xiaojie Xu:
3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment. J. Chem. Inf. Comput. Sci. 41(4): 1032-1040 (2001) - 2000
- [j2]Tingjun Hou, Z. M. Li, Z. Li, J. Liu, Xiaojie Xu:
Three-Dimensional Quantitative Structure-Activity Relationship Analysis of the New Potent Sulfonylureas Using Comparative Molecular Similarity Indices Analysis. J. Chem. Inf. Comput. Sci. 40(4): 1002-1009 (2000)
1990 – 1999
- 1999
- [j1]Tingjun Hou, Junmei Wang, N. Liao, Xiaojie Xu:
Applications of Genetic Algorithms on the Structure-Activity Relationship Analysis of Some Cinnamamides. J. Chem. Inf. Comput. Sci. 39(5): 775-781 (1999)
Coauthor Index