Wang Ercheng
Wang Ercheng
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End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
E Wang, H Sun, J Wang, Z Wang, H Liu, JZH Zhang, T Hou
Chemical reviews 119 (16), 9478-9508, 2019
HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA
G Weng, E Wang, Z Wang, H Liu, F Zhu, D Li, T Hou
Nucleic acids research 47 (W1), W322-W330, 2019
Interactiongraphnet: A novel and efficient deep graph representation learning framework for accurate protein–ligand interaction predictions
D Jiang, CY Hsieh, Z Wu, Y Kang, J Wang, E Wang, B Liao, C Shen, L Xu, ...
Journal of medicinal chemistry 64 (24), 18209-18232, 2021
Comprehensive evaluation of fourteen docking programs on protein–peptide complexes
G Weng, J Gao, Z Wang, E Wang, X Hu, X Yao, D Cao, T Hou
Journal of chemical theory and computation 16 (6), 3959-3969, 2020
Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein–peptide complexes
G Weng, E Wang, F Chen, H Sun, Z Wang, T Hou
Physical Chemistry Chemical Physics 21 (19), 10135-10145, 2019
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein–protein interactions
E Wang, G Weng, H Sun, H Du, F Zhu, F Chen, Z Wang, T Hou
Physical Chemistry Chemical Physics 21 (35), 18958-18969, 2019
farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB (GB) SA methods
Z Wang, X Wang, Y Li, T Lei, E Wang, D Li, Y Kang, F Zhu, T Hou
Bioinformatics 35 (10), 1777-1779, 2019
Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: A molecular simulation study
T Xie, J Yu, W Fu, Z Wang, L Xu, S Chang, E Wang, F Zhu, S Zeng, ...
Physical Chemistry Chemical Physics 21 (24), 12931-12947, 2019
Fault diagnosis based on comprehensive geometric characteristic and probability neural network
X Chen, J Zhou, H Xiao, E Wang, J Xiao, H Zhang
Applied Mathematics and Computation 230, 542-554, 2014
Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power
C Shen, Z Wang, X Yao, Y Li, T Lei, E Wang, L Xu, F Zhu, D Li, T Hou
Briefings in bioinformatics 21 (1), 282-297, 2020
Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?
C Shen, G Weng, X Zhang, ELH Leung, X Yao, J Pang, X Chai, D Li, ...
Briefings in Bioinformatics 22 (5), bbaa410, 2021
VAD-MM/GBSA: a variable atomic dielectric MM/GBSA model for improved accuracy in protein–ligand binding free energy calculations
E Wang, W Fu, D Jiang, H Sun, J Wang, X Zhang, G Weng, H Liu, P Tao, ...
Journal of Chemical Information and Modeling 61 (6), 2844-2856, 2021
Development and evaluation of MM/GBSA based on a variable dielectric GB model for predicting protein–ligand binding affinities
E Wang, H Liu, J Wang, G Weng, H Sun, Z Wang, Y Kang, T Hou
Journal of Chemical Information and Modeling 60 (11), 5353-5365, 2020
Discovery of novel GR ligands toward druggable GR antagonist conformations identified by MD simulations and Markov state model analysis
X Hu, J Pang, J Zhang, C Shen, X Chai, E Wang, H Chen, X Wang, ...
Advanced Science 9 (3), 2102435, 2022
Computational evidence that fast translation speed can increase the probability of cotranslational protein folding
E Wang, J Wang, C Chen, Y Xiao
Scientific reports 5 (1), 15316, 2015
Efficient and accurate large library ligand docking with KarmaDock
X Zhang, O Zhang, C Shen, W Qu, S Chen, H Cao, Y Kang, Z Wang, ...
Nature Computational Science 3 (9), 789-804, 2023
Novel androgen receptor antagonist identified by structure-based virtual screening, structural optimization, and biological evaluation
Q Tang, W Fu, M Zhang, E Wang, L Shan, X Chai, J Pang, X Wang, X Xu, ...
European Journal of Medicinal Chemistry 192, 112156, 2020
MetaRF: attention-based random forest for reaction yield prediction with a few trails
K Chen, G Chen, J Li, Y Huang, E Wang, T Hou, PA Heng
Journal of Cheminformatics 15 (1), 43, 2023
A novel folding pathway of the villin headpiece subdomain HP35
E Wang, P Tao, J Wang, Y Xiao
Physical Chemistry Chemical Physics 21 (33), 18219-18226, 2019
Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I1/2 NIK Inhibitors
C Shen, H Liu, X Wang, T Lei, E Wang, L Xu, H Yu, D Li, X Yao
Frontiers in Pharmacology 10, 345, 2019
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