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Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.

Y. Sun, X. He, T. Hou, L. Cai, V. Man, und J. Wang. J. Comput. Chem., 44 (14): 1334-1346 (2023)

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Changbao Hou

Bo Hou

Lei Hou

Ming Hou

Lijian Hou

Weitere Publikationen von Autoren mit dem selben Namen

Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.Y. Sun, X. He, T. Hou, L. Cai, V. Man, und J. Wang. J. Comput. Chem., 44 (14): 1334-1346 (2023)Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.Y. Sun, T. Hou, X. He, V. Man, und J. Wang. J. Comput. Chem., 44 (13): 1300-1311 (2023)Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis.L. Fu, L. Liu, Z. Yang, P. Li, J. Ding, Y. Yun, A. Lu, T. Hou, und D. Cao. J. Chem. Inf. Model., 60 (1): 63-76 (2020)From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery.Z. Wu, J. Chen, Y. Li, Y. Deng, H. Zhao, C. Hsieh, und T. Hou. J. Chem. Inf. Model., 63 (24): 7617-7627 (Dezember 2023)On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate.H. Chen, Y. Guo, S. Ye, J. Zhang, H. Zhang, N. Liu, R. Zhou, T. Hou, H. Xia, Y. Kang und 1 andere Autor(en). J. Chem. Inf. Model., 63 (16): 5232-5243 (August 2023)Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring.W. Ye, C. Shen, G. Xiong, J. Ding, A. Lu, T. Hou, und D. Cao. J. Chem. Inf. Model., 60 (9): 4216-4230 (2020)ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction.J. Wu, J. Wang, Z. Wu, S. Zhang, Y. Deng, Y. Kang, D. Cao, C. Hsieh, und T. Hou. J. Chem. Inf. Model., 62 (23): 5975-5987 (2022)MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction.X. Zhang, C. Wu, Z. Yang, Z. Wu, J. Yi, C. Hsieh, T. Hou, und D. Cao. Briefings Bioinform., (2021)fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation.Z. Wang, H. Pan, H. Sun, Y. Kang, H. Liu, D. Cao, und T. Hou. Briefings Bioinform., (2022)Beware of the generic machine learning-based scoring functions in structure-based virtual screening.C. Shen, Y. Hu, Z. Wang, X. Zhang, J. Pang, G. Wang, H. Zhong, L. Xu, D. Cao, und T. Hou. Briefings Bioinform., (2021)

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