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4 Results

People

Chodera
Isik
Rizzi
Rustenburg

Groups

Center for Molecular Imaging and Biotechnology (4)
Computational Biology Program Faculty (4)
GSK Faculty (4)
MSK Grad Students (4)
Sloan Kettering Institute Faculty (4)

Results (4)

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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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