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Journal Abstract Search

175 related items for PubMed ID: 32851579

  • 1. Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset.
    Yau MQ, Emtage AL, Loo JSE.
    J Comput Aided Mol Des; 2020 Nov; 34(11):1133-1145. PubMed ID: 32851579
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  • 2. Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures.
    Yau MQ, Emtage AL, Chan NJY, Doughty SW, Loo JSE.
    J Comput Aided Mol Des; 2019 May; 33(5):487-496. PubMed ID: 30989574
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  • 3. Investigation of MM-PBSA rescoring of docking poses.
    Thompson DC, Humblet C, Joseph-McCarthy D.
    J Chem Inf Model; 2008 May; 48(5):1081-91. PubMed ID: 18465849
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  • 4. Consensus scoring evaluated using the GPCR-Bench dataset: Reconsidering the role of MM/GBSA.
    Yau MQ, Loo JSE.
    J Comput Aided Mol Des; 2022 Jun; 36(6):427-441. PubMed ID: 35581483
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  • 5. Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.
    Zhang X, Wong SE, Lightstone FC.
    J Chem Inf Model; 2014 Jan 27; 54(1):324-37. PubMed ID: 24358939
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  • 8. Enrichment factor analyses on G-protein coupled receptors with known crystal structure.
    Anighoro A, Rastelli G.
    J Chem Inf Model; 2013 Apr 22; 53(4):739-43. PubMed ID: 23484900
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  • 9. Virtual Screening of Human Class-A GPCRs Using Ligand Profiles Built on Multiple Ligand-Receptor Interactions.
    Chan WKB, Zhang Y.
    J Mol Biol; 2020 Aug 07; 432(17):4872-4890. PubMed ID: 32652079
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  • 10. Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.
    Sun H, Li Y, Shen M, Tian S, Xu L, Pan P, Guan Y, Hou T.
    Phys Chem Chem Phys; 2014 Oct 28; 16(40):22035-45. PubMed ID: 25205360
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  • 11. GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking.
    Weiss DR, Bortolato A, Tehan B, Mason JS.
    J Chem Inf Model; 2016 Apr 25; 56(4):642-51. PubMed ID: 26958710
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  • 12. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
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  • 13. Assessing GPCR homology models constructed from templates of various transmembrane sequence identities: Binding mode prediction and docking enrichment.
    Loo JSE, Emtage AL, Ng KW, Yong ASJ, Doughty SW.
    J Mol Graph Model; 2018 Mar 15; 80():38-47. PubMed ID: 29306746
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  • 18. Improving virtual screening results with MM/GBSA and MM/PBSA rescoring.
    Sahakyan H.
    J Comput Aided Mol Des; 2021 Jun 15; 35(6):731-736. PubMed ID: 33983518
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  • 19. Application of MM-PBSA Methods in Virtual Screening.
    Poli G, Granchi C, Rizzolio F, Tuccinardi T.
    Molecules; 2020 Apr 23; 25(8):. PubMed ID: 32340232
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  • 20. Efficiency of Homology Modeling Assisted Molecular Docking in G-protein Coupled Receptors.
    Bhunia SS, Saxena AK.
    Curr Top Med Chem; 2021 Apr 23; 21(4):269-294. PubMed ID: 32901584
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