Volume 34, Issue 4

Search all Journal of Computer-Aided Molecular Design articles

April 2020

Special Issue: SAMPL6 Part 2 Issue #1: log P Challenge: Assessing the accuracy of octanol-water partition coefficients

Issue Editor:

David L. Mobley

11 articles in this issue

SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges
Maximiliano Riquelme
Esteban Vöhringer-Martinez
OriginalPaper 20 January 2020 Pages: 327 - 334
Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge
Mehtap Işık
Teresa Danielle Bergazin
David L. Mobley
OriginalPaper 27 February 2020 Pages: 335 - 370
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches
Piero Procacci
Guido Guarnieri
OriginalPaper 17 October 2019 Pages: 371 - 384
COSMO-RS based predictions for the SAMPL6 logP challenge
Christoph Loschen
Jens Reinisch
Andreas Klamt
OriginalPaper 26 November 2019 Pages: 385 - 392
Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol–water log P blind challenge
Shuzhe Wang
Sereina Riniker
OriginalPaper 19 November 2019 Pages: 393 - 403
Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge
Mehtap Işık
Dorothy Levorse
John D. Chodera
OriginalPaper 19 December 2019 Pages: 405 - 420
Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields
Ye Ding
You Xu
Jing Huang
OriginalPaper 20 January 2020 Pages: 421 - 435
Non-zero Lennard-Jones parameters for the Toukan–Rahman water model: more accurate calculations of the solvation free energy of organic substances
Alexei Nikitin
OriginalPaper 25 November 2019 Pages: 437 - 441
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations
William J. Zamora
Silvana Pinheiro
F. Javier Luque
OriginalPaper 27 November 2019 Pages: 443 - 451
The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory
Nicolas Tielker
Daniel Tomazic
Stefan M. Kast
OriginalPaper Open access 24 January 2020 Pages: 453 - 461
A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach
Evrim Arslan
Basak K. Findik
Viktorya Aviyente
OriginalPaper 14 January 2020 Pages: 463 - 470

Volume 34, Issue 4

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