(Q45204541)

10 December 2017

title

SAMPL4, a blind challenge for computational solvation free energies: the compounds considered (English)

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10 December 2017

J Peter Guthrie

1

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10 December 2017

publication date

1 March 2014

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Journal of Computer - Aided Molecular Design

10 December 2017

published in

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10 December 2017

volume

28

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10 December 2017

issue

3

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10 December 2017

page(s)

151-168

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The SAMPL2 blind prediction challenge: introduction and overview.

10 December 2017

cites work

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https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Molecular recognition and binding free energy calculations in drug development

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

A decade of CASP: progress, bottlenecks and prognosis in protein structure prediction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Automated server predictions in CASP7

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Pairwise substitution effects, inter- and intramolecular hydrogen bonds in methoxyphenols and dimethoxybenzenes. Thermochemistry, calorimetry, and first-principles calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Temperature dependence of the infinite dilution activity coefficient and Henry's law constant of polycyclic aromatic hydrocarbons in water

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

The interaction of polycycline hydrocarbons and purines

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

The solubilization of polycyclic aromatic hydrocarbons by purines

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Physical-chemical properties of chlorinated dibenzo-p-dioxins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Effects of Branched Cyclodextrins on the Solubility and Stability of Terpenes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Determination of C1-C5 alkyl nitrates in rain, snow, white frost, lake, and tap water by a combined codistillation head-space gas chromatography technique. Determination of Henry's law constants by head-space GC.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Solubility of sparingly-soluble ionizable drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Zur Kenntnis der Terpene und der ätherischen Öle. Über das Verhalten zweifach gebromter hexacyclischer Ketone in Abhängigkeit von der Stellung der Bromatome

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Absolute configuration of a new mosquito repellent, (+)-eucamalol and the repellent activity of its epimer

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Separation of Glycol Ethers and Similar LCST-Type Hydrogen-Bonding Organics from Aqueous Solution Using Distillation or Liquid−Liquid Extraction

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Vapor Pressure of Acetophenone, (±)-1,2-Butanediol, (±)-1,3-Butanediol, Diethylene Glycol Monopropyl Ether, 1,3-Dimethyladamantane, 2-Ethoxyethyl Acetate, Ethyl Octyl Sulfide, and Pentyl Acetate

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

Vapour Pressures of Some Disperse Dyes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-014-9738-Y

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

21 January 2018

1 reference

12 December 2020

Absorption classification of oral drugs based on molecular surface properties

1 reference

12 December 2020

Vapour pressures, aqueous solubilities, Henry's law constants, partition coefficients between gas/water (Kgw), n-octanol/water (Kow) and gas/n-octanol (Kgo) of 106 polychlorinated diphenyl ethers (PCDE)

1 reference

12 December 2020

Synthetic ataractics. II. 1-(Aminoalkyl)- and 1-(aminoalkylidene)-2,3:6,7-dibenzosuberane

1 reference

12 December 2020

Catalyzed reduction with atomic hydrogen. II. Reduction in the presence of palladium or nickel

1 reference

12 December 2020

Influences of solvent on group transfer potentials and biochemical recognition of carbohydrates. Anomalous solvation of the anomeric hydroxyl group

1 reference

12 December 2020

DIALKYLAMINOALKYL DERIVATIVES OF L0,11-DIHYDRO- 5H-DIBENZO(A,D)CYCLOHEPTENE AND RELATED COMPOUNDS

1 reference

12 December 2020

Liquid/air partition coefficients of six commonly used glycol ethers

1 reference

12 December 2020

[Synthesis of certain ethers of halohydrinquinones and halohydrincatechins.]

1 reference

12 December 2020

[Reactivity of halogen in alpha, alpha-diphenyl-alpha-halogen acetic acids and their esters. XII. Synthesis of spasmolytic substances]

1 reference

12 December 2020

Just how insoluble are monoterpenes?

1 reference

12 December 2020

Catalyzed reduction with atomic hydrogen. I. Hydrogenation of enes, dienes and ynes

1 reference

12 December 2020

Studies on lignin and related compounds; hydrogenation of dimers related to lignin

1 reference

12 December 2020

Aqueous solubility of liquid monoterpenes at 293 K and relationship with calculated log P value

1 reference

12 December 2020

The SAMPL3 blind prediction challenge: transfer energy overview

1 reference

12 December 2020

[ON THE KNOWLEDGE OF VIETNAMESE CITRONELLA OIL]

1 reference

12 December 2020

10.1007/S10822-014-9738-Y

Identifiers

DOI

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10 December 2017

DBLP publication ID

journals/jcamd/Guthrie14

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DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1026790886

0 references

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