Journal of Computer-Aided Molecular Design

Published by: Springer  

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    Chodera

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  1. Journal Article (13)
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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)
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  1. John Chodera (13)
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Results (13)


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  • 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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    • Journal of Computer-Aided Molecular Design – authorized name for:

    Name ISSN / ISBN Publisher
    Journal of Computer-Aided Molecular Design 0920-654X Springer
    Journal of Computer-Aided Molecular Design 0920-654X Unknown
    Journal of Computer-Aided Molecular Design 0920654X 2022, The Author(s)
    Journal of Computer-Aided Molecular Design 0920654X Unknown
    Journal of Computer-Aided Molecular Design 0920-654X Springer
    Journal of Computer-Aided Molecular Design 0920-654X Springer
    Journal of Computer-Aided Molecular Design 0920654X Springer
    Journal of Computer-Aided Molecular Design 0920-654X Springer
    Journal of Computer-Aided Molecular Design 0920654X Springer International Publishing Switzerland
    Journal of Computer-Aided Molecular Design 0920-654X Springer
    Journal of Computer-Aided Molecular Design 0920-654X Springer
    Journal of Computer-Aided Molecular Design 0920654X Springer Nature Switzerland Ag 2018
    Journal of Computer-Aided Molecular Design 0920654X Springer Science + Business Media, LLC
    Journal of Computer-Aided Molecular Design 0920-654X Springer