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1.
Water Network-Augmented Two-State Model for Protein-Ligand Binding Affinity Prediction.
J Chem Inf Model
; 64(7): 2263-2274, 2024 Apr 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-37433009
2.
Enhancing Generalizability in Protein-Ligand Binding Affinity Prediction with Multimodal Contrastive Learning.
J Chem Inf Model
; 64(6): 1892-1906, 2024 Mar 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-38441880
3.
Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph.
Phys Chem Chem Phys
; 25(35): 24110-24120, 2023 Sep 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-37655493
4.
Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules.
J Chem Inf Model
; 62(18): 4369-4379, 2022 09 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-36083808
5.
Research of the dynamic regulatory mechanism of Compound Danshen Dripping Pills on myocardial infarction based on metabolic trajectory analysis.
Phytomedicine
; 130: 155626, 2024 Jul 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-38850631
6.
Mechanism of Prunella vulgaris L. and luteolin in restoring Tfh/Tfr balance and alleviating oxidative stress in Graves' disease.
Phytomedicine
; 132: 155818, 2024 Jun 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-38879922
7.
Investigating the mechanism and efficacy material basis of Xiehuo Xiaoying decoction for treating Graves' disease via thyroid cell apoptosis based on proteomics and molecular docking techniques.
J Ethnopharmacol
; 324: 117753, 2024 Apr 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-38218499
8.
Xiehuo Xiaoying decoction inhibits Tfh cell expansion and promotes Tfr cell amplification to ameliorate Graves' disease.
J Ethnopharmacol
; 301: 115826, 2023 Jan 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-36228893
9.
XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein-Ligand Scoring and Ranking.
ACS Omega
; 7(25): 21727-21735, 2022 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35785279
10.
Reliable Prediction of the Protein-Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase.
J Chem Theory Comput
; 18(3): 1692-1700, 2022 Mar 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-35107298
11.
Prediction of Binding Free Energy of Protein-Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method.
ACS Omega
; 6(48): 32938-32947, 2021 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-34901645
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