Volume 34, Issue 5

Search all Journal of Computer-Aided Molecular Design articles

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
Andreas Krämer
Phillip S. Hudson
Bernard R. Brooks
OriginalPaper 14 February 2020 Pages: 471 - 483
Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge
Michael R. Jones
Bernard R. Brooks
OriginalPaper 30 January 2020 Pages: 485 - 493
SAMPL6 logP challenge: machine learning and quantum mechanical approaches
Prajay Patel
David M. Kuntz
Angela K. Wilson
OriginalPaper 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
Davy Guan
Raymond Lui
Slade Matthews
OriginalPaper 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
Raymond Lui
Davy Guan
Slade Matthews
OriginalPaper 13 January 2020 Pages: 523 - 534
A deep learning approach for the blind logP prediction in SAMPL6 challenge
Samarjeet Prasad
Bernard R. Brooks
OriginalPaper 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
Shujie Fan
Bogdan I. Iorga
Oliver Beckstein
OriginalPaper 20 January 2020 Pages: 543 - 560
Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states
M. R. Gunner
Taichi Murakami
John D. Chodera
OriginalPaper 12 February 2020 Pages: 561 - 573
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models
Jonathan A. Ouimet
Andrew S. Paluch
OriginalPaper 30 January 2020 Pages: 575 - 588
SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations
Zhaoxi Sun
Qiaole He
Zhengdan Zhu
OriginalPaper 23 January 2020 Pages: 589 - 600
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations
Andrea Rizzi
Travis Jensen
John D. Chodera
OriginalPaper 27 January 2020 Pages: 601 - 633

Volume 34, Issue 5

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