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Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

220 related items for PubMed ID: 25264937

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  • 2. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA.
    Greenidge PA, Kramer C, Mozziconacci JC, Sherman W.
    J Chem Inf Model; 2014 Oct 27; 54(10):2697-717. PubMed ID: 25266271
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  • 3. Beware of machine learning-based scoring functions-on the danger of developing black boxes.
    Gabel J, Desaphy J, Rognan D.
    J Chem Inf Model; 2014 Oct 27; 54(10):2807-15. PubMed ID: 25207678
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  • 5. Accuracy assessment and automation of free energy calculations for drug design.
    Christ CD, Fox T.
    J Chem Inf Model; 2014 Jan 27; 54(1):108-20. PubMed ID: 24256082
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  • 6. Molecular dynamics-based virtual screening: accelerating the drug discovery process by high-performance computing.
    Ge H, Wang Y, Li C, Chen N, Xie Y, Xu M, He Y, Gu X, Wu R, Gu Q, Zeng L, Xu J.
    J Chem Inf Model; 2013 Oct 28; 53(10):2757-64. PubMed ID: 24001302
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  • 7. Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.
    Olsson MA, García-Sosa AT, Ryde U.
    J Comput Aided Mol Des; 2018 Jan 28; 32(1):211-224. PubMed ID: 28879536
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  • 11. Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor.
    Chen D, Ranganathan A, IJzerman AP, Siegal G, Carlsson J.
    J Chem Inf Model; 2013 Oct 28; 53(10):2701-14. PubMed ID: 23971943
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  • 13. Structure-based and multiple potential three-dimensional quantitative structure-activity relationship (SB-MP-3D-QSAR) for inhibitor design.
    Du QS, Gao J, Wei YT, Du LQ, Wang SQ, Huang RB.
    J Chem Inf Model; 2012 Apr 23; 52(4):996-1004. PubMed ID: 22480344
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  • 15. Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.
    Sato T, Yuki H, Takaya D, Sasaki S, Tanaka A, Honma T.
    J Chem Inf Model; 2012 Apr 23; 52(4):1015-26. PubMed ID: 22424085
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  • 16. Molecular fields in ligand discovery.
    Gane PJ, Chan AW.
    Methods Mol Biol; 2013 Apr 23; 1008():479-99. PubMed ID: 23729264
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  • 20. Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).
    Caldararu O, Olsson MA, Riplinger C, Neese F, Ryde U.
    J Comput Aided Mol Des; 2017 Jan 23; 31(1):87-106. PubMed ID: 27600554
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