Volume 34, issue 5, May 2020

Special Issue: SAMPL6 Part 2 Issue #2: log P Challenge: Assessing the accuracy of octanol-water partition coefficients

Issue editor

David L. Mobley

11 articles in this issue

Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge

Authors (first, second and last of 4)
- Andreas Krämer
- Phillip S. Hudson
- Bernard R. Brooks
- Content type: OriginalPaper
- Published: 14 February 2020
- Pages: 471 - 483
Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge

Authors
- Michael R. Jones
- Bernard R. Brooks
- Content type: OriginalPaper
- Published: 30 January 2020
- Pages: 485 - 493
SAMPL6 logP challenge: machine learning and quantum mechanical approaches

Authors (first, second and last of 5)
- Prajay Patel
- David M. Kuntz
- Angela K. Wilson
- Content type: OriginalPaper
- Published: 30 January 2020
- Pages: 495 - 510
LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules

Authors
- Davy Guan
- Raymond Lui
- Slade Matthews
- Content type: OriginalPaper
- Published: 14 January 2020
- Pages: 511 - 522
A comparison of molecular representations for lipophilicity quantitative structure–property relationships with results from the SAMPL6 logP Prediction Challenge

Authors
- Raymond Lui
- Davy Guan
- Slade Matthews
- Content type: OriginalPaper
- Published: 13 January 2020
- Pages: 523 - 534
A deep learning approach for the blind logP prediction in SAMPL6 challenge

Authors
- Samarjeet Prasad
- Bernard R. Brooks
- Content type: OriginalPaper
- Published: 30 January 2020
- Pages: 535 - 542
Prediction of octanol-water partition coefficients for the SAMPL6-\(\log P\) molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields

Authors
- Shujie Fan
- Bogdan I. Iorga
- Oliver Beckstein
- Content type: OriginalPaper
- Published: 20 January 2020
- Pages: 543 - 560
Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states

Authors (first, second and last of 5)
- M. R. Gunner
- Taichi Murakami
- John D. Chodera
- Content type: OriginalPaper
- Published: 12 February 2020
- Pages: 561 - 573
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models

Authors
- Jonathan A. Ouimet
- Andrew S. Paluch
- Content type: OriginalPaper
- Published: 30 January 2020
- Pages: 575 - 588
SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations

Authors (first, second and last of 4)
- Zhaoxi Sun
- Qiaole He
- Zhengdan Zhu
- Content type: OriginalPaper
- Published: 23 January 2020
- Pages: 589 - 600
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Authors (first, second and last of 17)
- Andrea Rizzi
- Travis Jensen
- John D. Chodera
- Content type: OriginalPaper
- Published: 27 January 2020
- Pages: 601 - 633

Volume 34, issue 5, May 2020

Special Issue: SAMPL6 Part 2 Issue #2: log P Challenge: Assessing the accuracy of octanol-water partition coefficients

Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge

Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge

SAMPL6 logP challenge: machine learning and quantum mechanical approaches

LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules

A comparison of molecular representations for lipophilicity quantitative structure–property relationships with results from the SAMPL6 logP Prediction Challenge

A deep learning approach for the blind logP prediction in SAMPL6 challenge

Prediction of octanol-water partition coefficients for the SAMPL6-\(\log P\) molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields

Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states

Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models

SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

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Volume 34, issue 5, May 2020

Special Issue: SAMPL6 Part 2 Issue #2: log P Challenge: Assessing the accuracy of octanol-water partition coefficients

Authors (first, second and last of 4)

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Authors (first, second and last of 17)

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