Volume 35, Issue 7 | Journal of Computer-Aided Molecular Design

Journal of Computer-Aided Molecular Design

Incorporating Perspectives in Drug Discovery and Design

Publishing model:: Hybrid

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Volume 35, Issue 7

July 2021

7 articles in this issue

Evaluation of log P, pK_a, and log D predictions from the SAMPL7 blind challenge
Teresa Danielle Bergazin
Nicolas Tielker
David L. Mobley
OriginalPaper Open access 24 June 2021 Pages: 771 - 802
Prediction of n-octanol/water partition coefficients and acidity constants (pK_a) in the SAMPL7 blind challenge with the IEFPCM-MST model
Antonio Viayna
Silvana Pinheiro
William J. Zamora
OriginalPaper Open access 10 July 2021 Pages: 803 - 811
COSMO-RS predictions of logP in the SAMPL7 blind challenge
Judith Warnau
Karin Wichmann
Jens Reinisch
OriginalPaper 14 June 2021 Pages: 813 - 818
Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method
Nazanin Donyapour
Alex Dickson
OriginalPaper 28 June 2021 Pages: 819 - 830
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters
Fabio Falcioni
Jas Kalayan
Richard H. Henchman
OriginalPaper Open access 10 July 2021 Pages: 831 - 840
SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
Basak Koca Fındık
Zeynep Pinar Haslak
Viktorya Aviyente
OriginalPaper 24 June 2021 Pages: 841 - 851
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules
Shujie Fan
Hristo Nedev
Oliver Beckstein
OriginalPaper 07 July 2021 Pages: 853 - 870