Wang S - Search Results

1

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.

Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko DS, Moroz YS, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. Among authors: wang s. Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120. Epub 2023 Jan 4. Proc Natl Acad Sci U S A. 2023. PMID: 36598939 Free PMC article.

2

Structural insight into the serotonin (5-HT) receptor family by molecular docking, molecular dynamics simulation and systems pharmacology analysis.

Wang YQ, Lin WW, Wu N, Wang SY, Chen MZ, Lin ZH, Xie XQ, Feng ZW. Wang YQ, et al. Acta Pharmacol Sin. 2019 Sep;40(9):1138-1156. doi: 10.1038/s41401-019-0217-9. Epub 2019 Feb 27. Acta Pharmacol Sin. 2019. PMID: 30814658 Free PMC article.

3

PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening, Molecular Dynamics Simulation, and Surface Plasmon Resonance.

Wang Y, Guo H, Feng Z, Wang S, Wang Y, He Q, Li G, Lin W, Xie XQ, Lin Z. Wang Y, et al. Among authors: wang s. Molecules. 2019 Oct 21;24(20):3784. doi: 10.3390/molecules24203784. Molecules. 2019. PMID: 31640203 Free PMC article.

4

Binding Characterization of GPCRs-Modulator by Molecular Complex Characterizing System (MCCS).

Feng Z, Liang T, Wang S, Chen M, Hou T, Zhao J, Chen H, Zhou Y, Xie XQ. Feng Z, et al. Among authors: wang s. ACS Chem Neurosci. 2020 Oct 21;11(20):3333-3345. doi: 10.1021/acschemneuro.0c00457. Epub 2020 Oct 7. ACS Chem Neurosci. 2020. PMID: 32941011 Free PMC article.

5

MCCS, a novel characterization method for protein-ligand complex.

Chen M, Feng Z, Wang S, Lin W, Xie XQ. Chen M, et al. Among authors: wang s. Brief Bioinform. 2021 Jul 20;22(4):bbaa239. doi: 10.1093/bib/bbaa239. Brief Bioinform. 2021. PMID: 33051641 Free PMC article.

6

Binding Characterization of Agonists and Antagonists by MCCS: A Case Study from Adenosine A_2A Receptor.

Cheng J, Chen M, Wang S, Liang T, Chen H, Chen CJ, Feng Z, Xie XQ. Cheng J, et al. Among authors: wang s. ACS Chem Neurosci. 2021 May 5;12(9):1606-1620. doi: 10.1021/acschemneuro.1c00082. Epub 2021 Apr 15. ACS Chem Neurosci. 2021. PMID: 33856784

7

Computational Systems Pharmacology-Target Mapping for Fentanyl-Laced Cocaine Overdose.

Cheng J, Wang S, Lin W, Wu N, Wang Y, Chen M, Xie XQ, Feng Z. Cheng J, et al. Among authors: wang y, wang s. ACS Chem Neurosci. 2019 Aug 21;10(8):3486-3499. doi: 10.1021/acschemneuro.9b00109. Epub 2019 Jul 15. ACS Chem Neurosci. 2019. PMID: 31257858 Free PMC article.

8

Pain Chemogenomics Knowledgebase (Pain-CKB) for Systems Pharmacology Target Mapping and Physiologically Based Pharmacokinetic Modeling Investigation of Opioid Drug-Drug Interactions.

Shen M, Chen M, Liang T, Wang S, Xue Y, Bertz R, Xie XQ, Feng Z. Shen M, et al. Among authors: wang s. ACS Chem Neurosci. 2020 Oct 21;11(20):3245-3258. doi: 10.1021/acschemneuro.0c00372. Epub 2020 Oct 7. ACS Chem Neurosci. 2020. PMID: 32966035 Free PMC article.

9

In silico design novel vibsanin B derivatives as inhibitor for heat shock protein 90 based on 3D-QSAR, molecular docking and molecular dynamics simulation.

He Q, Chu H, Wang Y, Guo H, Wang Y, Wang S, Feng Z, Xie XQ, Hu Y, Liu H, Lin Z. He Q, et al. Among authors: wang y, wang s. J Biomol Struct Dyn. 2020 Sep;38(14):4313-4324. doi: 10.1080/07391102.2019.1671900. Epub 2019 Oct 3. J Biomol Struct Dyn. 2020. PMID: 31542999

10

Insight into Ginkgo biloba L. Extract on the Improved Spatial Learning and Memory by Chemogenomics Knowledgebase, Molecular Docking, Molecular Dynamics Simulation, and Bioassay Validations.

Chen Y, Feng Z, Shen M, Lin W, Wang Y, Wang S, Li C, Wang S, Chen M, Shan W, Xie XQ. Chen Y, et al. Among authors: wang y, wang s. ACS Omega. 2020 Jan 28;5(5):2428-2439. doi: 10.1021/acsomega.9b03960. eCollection 2020 Feb 11. ACS Omega. 2020. PMID: 32064403 Free PMC article.

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