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Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

346 related items for PubMed ID: 22017385

  • 1. Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening.
    Hsieh JH, Yin S, Wang XS, Liu S, Dokholyan NV, Tropsha A.
    J Chem Inf Model; 2012 Jan 23; 52(1):16-28. PubMed ID: 22017385
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  • 3. SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation.
    McGibbon M, Money-Kyrle S, Blay V, Houston DR.
    J Adv Res; 2023 Apr 23; 46():135-147. PubMed ID: 35901959
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  • 4. 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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  • 6. 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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  • 8. 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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  • 10. Target-specific native/decoy pose classifier improves the accuracy of ligand ranking in the CSAR 2013 benchmark.
    Fourches D, Politi R, Tropsha A.
    J Chem Inf Model; 2015 Jan 26; 55(1):63-71. PubMed ID: 25521713
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  • 12. New machine learning and physics-based scoring functions for drug discovery.
    Guedes IA, Barreto AMS, Marinho D, Krempser E, Kuenemann MA, Sperandio O, Dardenne LE, Miteva MA.
    Sci Rep; 2021 Feb 04; 11(1):3198. PubMed ID: 33542326
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  • 13. Protein-specific scoring method for ligand discovery.
    Lu IL, Wang H.
    J Comput Biol; 2012 Nov 04; 19(11):1215-26. PubMed ID: 23075003
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  • 16. Consensus scoring criteria for improving enrichment in virtual screening.
    Yang JM, Chen YF, Shen TW, Kristal BS, Hsu DF.
    J Chem Inf Model; 2005 Nov 04; 45(4):1134-46. PubMed ID: 16045308
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  • 17. 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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  • 18. Extensive consensus docking evaluation for ligand pose prediction and virtual screening studies.
    Tuccinardi T, Poli G, Romboli V, Giordano A, Martinelli A.
    J Chem Inf Model; 2014 Oct 27; 54(10):2980-6. PubMed ID: 25211541
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