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  1. Chodera
    Chodera

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  1. GSK Faculty (13)
  2. Sloan Kettering Institute Faculty (13)
  3. Center for Molecular Imaging and Biotechnology (12)
  4. Computational Biology Program Faculty (12)
  5. MSK Grad Students (10)
  6. Center for Molecular Imaging and Biotechnology (CMIB) (1)
  7. Computational and Structural Biology Program Faculty (1)
  8. Sloan Kettering Institute Postdocs (1)
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  1. "Journal of Computer-Aided Molecular Design"
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  1. Journal Article (13)
Groups
  1. GSK Faculty (13)
  2. Sloan Kettering Institute Faculty (13)
  3. Center for Molecular Imaging and Biotechnology (12)
  4. Computational Biology Program Faculty (12)
  5. MSK Grad Students (10)
  6. Center for Molecular Imaging and Biotechnology (CMIB) (1)

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People
  1. John Chodera (13)
  2. Mehtap Isik (7)
  3. Andrea Rizzi (4)
  4. Arien Rustenburg (4)
  5. Sonya Hanson (1)
Years
  1. 2022 (1)
  2. 2021 (2)
  3. 2020 (4)
  4. 2018 (2)
  5. 2016 (1)
  6. 2015 (2)

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Publications
  1. Journal of Computer-Aided Molecular Design (13)

Results (13)


Citation style sort is year ascending, and then by author or title. Author ascending is default.
  • SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction
    Journal Article

    Grosjean, H.; Işık, M.; Aimon, A.; Mobley, D.; Chodera, J.; von Delft, F.; Biggin, P. C.
    Journal of Computer-Aided Molecular Design (2022)

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  • Automated high throughput pK(a) and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge
    Journal Article

    Bahr, M. N.; Nandkeolyar, A.; Kenna, J. K.; Nevins, N.; Da Vià, L.; Işık, M.; Chodera, J. D.; Mobley, D. L.
    Journal of Computer-Aided Molecular Design (2021)

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  • Overview of the SAMPL6 pK a challenge: Evaluating small molecule microscopic and macroscopic pK a predictions
    Journal Article

    Işık, M.; Rustenburg, A. S.; Rizzi, A.; Gunner, M. R.; Mobley, D. L.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2021)

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  • Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge
    Journal Article

    Işık, M.; Bergazin, T. D.; Fox, T.; Rizzi, A.; Chodera, J. D.; Mobley, D. L.
    Journal of Computer-Aided Molecular Design (2020)

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  • Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge
    Journal Article

    Işık, M.; Levorse, D.; Mobley, D. L.; Rhodes, T.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2020)

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  • Standard state free energies, not pK(a)s, are ideal for describing small molecule protonation and tautomeric states
    Journal Article

    Gunner, M. R.; Murakami, T.; Rustenburg, A. S.; Işık, M.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2020)

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  • The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations
    Journal Article

    Rizzi, A.; Jensen, T.; Slochower, D. R.; Aldeghi, M.; Gapsys, V.; Ntekoumes, D.; Bosisio, S.; Papadourakis, M.; Henriksen, N. M.; de Groot, B. L.; more...
    Journal of Computer-Aided Molecular Design (2020)

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  • pK(a)measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
    Journal Article

    Işık, M.; Levorse, D.; Rustenburg, A. S.; Ndukwe, I. E.; Wang, H.; Wang, X.; Reibarkh, M.; Martin, G. E.; Makarov, A. A.; Mobley, D. L.; more...
    Journal of Computer-Aided Molecular Design (2018)

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  • Overview of the SAMPL6 host-guest binding affinity prediction challenge
    Journal Article

    Rizzi, A.; Murkli, S.; McNeill, J. N.; Yao, W.; Sullivan, M.; Gilson, M. K.; Chiu, M. W.; Isaacs, L.; Gibb, B. C.; Mobley, D. L.; more...
    Journal of Computer-Aided Molecular Design (2018)

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  • Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
    Journal Article

    Rustenburg, A. S.; Dancer, J.; Lin, B.; Feng, J. A.; Ortwine, D. F.; Mobley, D. L.; Chodera, J. D.
    Journal of Computer-Aided Molecular Design (2016)

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