SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-021-00402-9 ◽

2021 ◽

Author(s):

Basak Koca Fındık ◽

Zeynep Pinar Haslak ◽

Evrim Arslan ◽

Viktorya Aviyente

Keyword(s):

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Quantum Mechanical ◽

Acid Dissociation Constants ◽

Blind Challenge ◽

Mechanical Prediction

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Simultaneous determination of acid dissociation constants and true partition coefficients by analysis of the apparent partition coefficients. III. The application of the Hammett acid function.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.31.1357 ◽

1983 ◽

Vol 31 (4) ◽

pp. 1357-1361 ◽

Author(s):

JIRO HANAMURA ◽

KEIKO KOBAYASHI ◽

KENJI KANO ◽

TANEKAZU KUBOTA

Keyword(s):

Simultaneous Determination ◽

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

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Physicochemical Properties of Medicinal Agents. III. Partition Coefficients and Acid Dissociation Constants of N2-Substituted-N1-arylsulfonylurea-Derivatives

YAKUGAKU ZASSHI ◽

10.1248/yakushi1947.94.1_80 ◽

1974 ◽

Vol 94 (1) ◽

pp. 80-87 ◽

Author(s):

SHOZO ASADA ◽

REIKO FUJITA ◽

YUKARI SHIRAKURA

Keyword(s):

Physicochemical Properties ◽

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Simultaneous determination of acid dissociation constants and true partition coefficients by analyses of the apparent partition coefficients. I.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.28.85 ◽

1980 ◽

Vol 28 (1) ◽

pp. 85-91 ◽

Author(s):

KIYOSHI EZUMI ◽

TANEKAZU KUBOTA

Keyword(s):

Simultaneous Determination ◽

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Determination of the Partition Coefficients, Acid Dissociation Constants, and Intrinsic Solubility of Carbenoxolone

Journal of Pharmaceutical Sciences ◽

10.1002/jps.2600770619 ◽

1988 ◽

Vol 77 (6) ◽

pp. 548-552 ◽

Author(s):

James Blanchard ◽

Jay O. Boyle ◽

Stan Van Wagenen

Keyword(s):

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Intrinsic Solubility

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Determination of the acid dissociation constants in ethanol-water mixtures and partition coefficients for diclofenac

International Journal of Pharmaceutics ◽

10.1016/0378-5173(91)90227-f ◽

1991 ◽

Vol 74 (2-3) ◽

pp. 105-114 ◽

Author(s):

Yoshie Maitani ◽

Masayuki Nakagaki ◽

Tsuneji Nagai

Keyword(s):

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Effect of the Addition of Electrolytes on the Partition Coefficients, Activity Coefficients, and Acid Dissociation Constants of Carnitine and its Acetyl and Propionyl Derivatives

Journal of Pharmaceutical Sciences ◽

10.1002/jps.2600830530 ◽

1994 ◽

Vol 83 (5) ◽

pp. 742-746 ◽

Author(s):

Paolo de Maria ◽

Antonella Fontana ◽

Sara Frascri ◽

Giuseppe Gargaro ◽

Domenico Spinelli ◽

...

Keyword(s):

Activity Coefficients ◽

Partition Coefficients ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Simultaneous determination of acid dissociation constants and true partition coefficients by analysis of the apparent partition coefficients. II. Dibasic acid and diacidic base.

Chemical and Pharmaceutical Bulletin ◽

10.1248/cpb.28.3673 ◽

1980 ◽

Vol 28 (12) ◽

pp. 3673-3678 ◽

Author(s):

TANEKAZU KUBOTA ◽

KIYOSHI EZUMI

Keyword(s):

Simultaneous Determination ◽

Partition Coefficients ◽

Dibasic Acid ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Analyses of the Acid Dissociation Constants of Multisubstituted Diarylamines Measured in Solvents and Micellar System

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.67.800 ◽

1994 ◽

Vol 67 (3) ◽

pp. 800-806 ◽

Author(s):

Ze-jian Guo ◽

Hideto Miyoshi ◽

Toshio Fujita

Keyword(s):

Dissociation Constants ◽

Acid Dissociation ◽

Micellar System ◽

Acid Dissociation Constants

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ChemInform Abstract: Determination of the Acid Dissociation Constants for Some Mycotoxins of the Alternaria alternata genus.

10.1002/chin.199852305 ◽

2010 ◽

Vol 29 (52) ◽

pp. no-no

Author(s):

P. G. MOLINA ◽

M. A. ZON ◽

H. FERNANDEZ

Keyword(s):

Alternaria Alternata ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Acid dissociation constants and pH values for standard “bes” and “tricine” buffer solutions in 30, 40, and 50 mass% dimethyl sulfoxide/water between 25 and −25 °C

Cryobiology ◽

10.1016/0011-2240(85)90036-7 ◽

1985 ◽

Vol 22 (6) ◽

pp. 589-600 ◽

Author(s):

Rabindra N. Roy ◽

James J. Gibbons ◽

Gigi E. Baker

Keyword(s):

Dimethyl Sulfoxide ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Buffer Solutions ◽

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