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Journal Abstract Search

652 related items for PubMed ID: 21554075

  • 61. Importance of molecular computer modeling in anticancer drug development.
    Geromichalos GD.
    J BUON; 2007 Sep; 12 Suppl 1():S101-18. PubMed ID: 17935268
    [Abstract] [Full Text] [Related]

  • 62. Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations.
    Vasanthanathan P, Olsen L, Jørgensen FS, Vermeulen NP, Oostenbrink C.
    Drug Metab Dispos; 2010 Aug; 38(8):1347-54. PubMed ID: 20413725
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  • 65. Computation of binding energies including their enthalpy and entropy components for protein-ligand complexes using support vector machines.
    Koppisetty CA, Frank M, Kemp GJ, Nyholm PG.
    J Chem Inf Model; 2013 Oct 28; 53(10):2559-70. PubMed ID: 24050538
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  • 66. 3D-QSAR based on quantum-chemical molecular fields: toward an improved description of halogen interactions.
    Güssregen S, Matter H, Hessler G, Müller M, Schmidt F, Clark T.
    J Chem Inf Model; 2012 Sep 24; 52(9):2441-53. PubMed ID: 22917472
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  • 67. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P, Kongsted J, Genheden S, Ryde U.
    Interdiscip Sci; 2010 Mar 24; 2(1):21-37. PubMed ID: 20640794
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  • 68. Towards structure-based protein drug design.
    Zhang C, Lai L.
    Biochem Soc Trans; 2011 Oct 24; 39(5):1382-6, suppl 1 p following 1386. PubMed ID: 21936819
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  • 71. Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization.
    Cavasotto CN.
    Methods Mol Biol; 2020 Oct 24; 2114():257-268. PubMed ID: 32016898
    [Abstract] [Full Text] [Related]

  • 72. 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 24; 33(1):105-117. PubMed ID: 30218199
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  • 74. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.
    Liu J, He X, Zhang JZ.
    J Chem Inf Model; 2013 Jun 24; 53(6):1306-14. PubMed ID: 23651068
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  • 77. Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 2. Benchmark in the CSAR-2010 scoring exercise.
    Sulea T, Cui Q, Purisima EO.
    J Chem Inf Model; 2011 Sep 26; 51(9):2066-81. PubMed ID: 21714553
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  • 78. SwissParam: a fast force field generation tool for small organic molecules.
    Zoete V, Cuendet MA, Grosdidier A, Michielin O.
    J Comput Chem; 2011 Aug 26; 32(11):2359-68. PubMed ID: 21541964
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  • 79. Accurate Binding Free Energy Predictions in Fragment Optimization.
    Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W.
    J Chem Inf Model; 2015 Nov 23; 55(11):2411-20. PubMed ID: 26457994
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  • 80.
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