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Journal Abstract Search

162 related items for PubMed ID: 22198519

  • 1. Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction.
    Sulea T, Hogues H, Purisima EO.
    J Comput Aided Mol Des; 2012 May; 26(5):617-33. PubMed ID: 22198519
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  • 4. Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges.
    Hogues H, Sulea T, Purisima EO.
    J Chem Inf Model; 2016 Jun 27; 56(6):955-64. PubMed ID: 26282162
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  • 7. Molecular dynamics-solvated interaction energy studies of protein-protein interactions: the MP1-p14 scaffolding complex.
    Cui Q, Sulea T, Schrag JD, Munger C, Hung MN, Naïm M, Cygler M, Purisima EO.
    J Mol Biol; 2008 Jun 13; 379(4):787-802. PubMed ID: 18479705
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  • 9. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
    Deng N, Flynn WF, Xia J, Vijayan RS, Zhang B, He P, Mentes A, Gallicchio E, Levy RM.
    J Comput Aided Mol Des; 2016 Sep 13; 30(9):743-751. PubMed ID: 27562018
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  • 10. Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer's Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches.
    Ojo OA, Ojo AB, Okolie C, Nwakama MC, Iyobhebhe M, Evbuomwan IO, Nwonuma CO, Maimako RF, Adegboyega AE, Taiwo OA, Alsharif KF, Batiha GE.
    Molecules; 2021 Apr 01; 26(7):. PubMed ID: 33915968
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  • 11. Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores.
    Benson ML, Faver JC, Ucisik MN, Dashti DS, Zheng Z, Merz KM.
    J Comput Aided Mol Des; 2012 May 01; 26(5):647-59. PubMed ID: 22476578
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  • 12. Assessing scoring functions for protein-ligand interactions.
    Ferrara P, Gohlke H, Price DJ, Klebe G, Brooks CL.
    J Med Chem; 2004 Jun 03; 47(12):3032-47. PubMed ID: 15163185
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  • 14. Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities.
    Sulea T, Vivcharuk V, Corbeil CR, Deprez C, Purisima EO.
    J Chem Inf Model; 2016 Jul 25; 56(7):1292-303. PubMed ID: 27367467
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  • 15. 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 25; 33(1):105-117. PubMed ID: 30218199
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  • 18. Solvated interaction energy: from small-molecule to antibody drug design.
    Purisima EO, Corbeil CR, Gaudreault F, Wei W, Deprez C, Sulea T.
    Front Mol Biosci; 2023 Jan 25; 10():1210576. PubMed ID: 37351549
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