Springer

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  1. Chodera
    Chodera
  2. Garcia Aguilar
    Garcia Aguilar
  3. Leslie
    Leslie
  4. Smith
    Smith
  5. Xavier
    Xavier

Groups

  1. Computational Biology Program Faculty (21)
  2. Sloan Kettering Institute Faculty (21)
  3. Center for Molecular Imaging and Biotechnology (16)
  4. GSK Faculty (16)
  5. MSK Grad Students (10)
  6. Colorectal Surgery (1)
  7. Sloan Kettering Institute Postdocs (1)
  8. Surgery (1)
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  1. "Computational Biology Program Faculty"
Formats
  1. Journal Article (16)
  2. Conference Paper (2)
  3. Meeting Abstract (2)
  4. Book Section (1)
Groups
  1. Computational Biology Program Faculty (21)
  2. Sloan Kettering Institute Faculty (21)
  3. Center for Molecular Imaging and Biotechnology (16)
  4. GSK Faculty (16)
  5. MSK Grad Students (10)
  6. Colorectal Surgery (1)

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People
  1. John Chodera (14)
  2. Mehtap Isik (6)
  3. Andrea Rizzi (4)
  4. Gunnar Ratsch (4)
  5. Arien Rustenburg (3)
  6. Christian Widmer (2)

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Years
  1. 2022 (1)
  2. 2021 (2)
  3. 2020 (4)
  4. 2018 (1)
  5. 2016 (1)
  6. 2015 (5)

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Publications
  1. Journal of Computer-Aided Molecular Design (12)
  2. Advances in Experimental Medicine and Biology (2)
  3. Lecture Notes in Computer Science (2)
  4. Annals of Surgical Oncology (1)
  5. Empirical Inference: Festschrift in Honor of Vladimir N. Vapnik (1)
  6. European Journal of Pediatrics (1)

More Publications

Results (21)


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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  • 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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  • Opening the black box: Revealing interpretable sequence motifs in kernel-based learning algorithms
    Conference Paper

    Vidovic, M. M. C.; Görnitz, N.; Müller, K. R.; Rätsch, G.; Kloft, M.
    Springer (2015)

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