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Journal Abstract Search

310 related items for PubMed ID: 31463704

  • 1. Improving ligand 3D shape similarity-based pose prediction with a continuum solvent model.
    Kumar A, Zhang KYJ.
    J Comput Aided Mol Des; 2019 Dec; 33(12):1045-1055. PubMed ID: 31463704
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  • 4. A pose prediction approach based on ligand 3D shape similarity.
    Kumar A, Zhang KY.
    J Comput Aided Mol Des; 2016 Jun; 30(6):457-69. PubMed ID: 27379501
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  • 8. Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.
    He X, Man VH, Ji B, Xie XQ, Wang J.
    J Comput Aided Mol Des; 2019 Jan; 33(1):105-117. PubMed ID: 30218199
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  • 9. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.
    Athanasiou C, Vasilakaki S, Dellis D, Cournia Z.
    J Comput Aided Mol Des; 2018 Jan; 32(1):21-44. PubMed ID: 29119352
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  • 10. Predicting binding poses and affinity ranking in D3R Grand Challenge using PL-PatchSurfer2.0.
    Shin WH, Kihara D.
    J Comput Aided Mol Des; 2019 Dec; 33(12):1083-1094. PubMed ID: 31506789
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  • 11. Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor.
    Duan R, Xu X, Zou X.
    J Comput Aided Mol Des; 2018 Jan; 32(1):103-111. PubMed ID: 29127582
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  • 12. Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4.
    Lam PC, Abagyan R, Totrov M.
    J Comput Aided Mol Des; 2019 Dec; 33(12):1057-1069. PubMed ID: 31598897
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  • 17. Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.
    Lam PC, Abagyan R, Totrov M.
    J Comput Aided Mol Des; 2019 Jan; 33(1):35-46. PubMed ID: 30094533
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  • 18. Improved pose and affinity predictions using different protocols tailored on the basis of data availability.
    Prathipati P, Nagao C, Ahmad S, Mizuguchi K.
    J Comput Aided Mol Des; 2016 Sep; 30(9):817-828. PubMed ID: 27714493
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  • 19. Protein-ligand pose and affinity prediction: Lessons from D3R Grand Challenge 3.
    Koukos PI, Xue LC, Bonvin AMJJ.
    J Comput Aided Mol Des; 2019 Jan; 33(1):83-91. PubMed ID: 30128928
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  • 20. Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015.
    Slynko I, Da Silva F, Bret G, Rognan D.
    J Comput Aided Mol Des; 2016 Sep; 30(9):669-683. PubMed ID: 27480696
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