(Q51145300)

31 March 2018

title

The SAMPL2 blind prediction challenge: introduction and overview. (English)

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31 March 2018

author name string

Matthew T Geballe

1

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31 March 2018

A Geoffrey Skillman

2

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31 March 2018

Anthony Nicholls

3

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31 March 2018

J Peter Guthrie

4

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31 March 2018

Peter J Taylor

5

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31 March 2018

publication date

1 April 2010

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31 March 2018

Journal of Computer - Aided Molecular Design

published in

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31 March 2018

volume

24

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31 March 2018

issue

4

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31 March 2018

page(s)

259-279

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31 March 2018

https://scigraph.springernature.com/pub.10.1007/s10822-010-9350-8

exact match

0 references

cites work

Solvation and hydration characteristics of ibuprofen and acetylsalicylic acid

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-010-9350-8

A radiotracer study of air-water exchange of synthetic organic compounds

21 January 2018

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Crossref

https://api.crossref.org/works/10.1007%2FS10822-010-9350-8

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

21 January 2018

1 reference

12 December 2020

Henry's law constants for hexachlorobenzene, p,p'-DDE and components of technical chlordane and estimates of gas exchange for Lake Ontario.

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12 December 2020

pH-metric solubility. 2: correlation between the acid-base titration and the saturation shake-flask solubility-pH methods.

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12 December 2020

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

1 reference

12 December 2020

SAMPL2 and continuum modeling

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12 December 2020

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

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12 December 2020

Solution studies of the nucleic acid bases and related model compounds. Solubility in aqueous alcohol and glycol solutions

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12 December 2020

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

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12 December 2020

Experimental and computational screening models for prediction of aqueous drug solubility

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12 December 2020

Thermodynamics of solubility, sublimation and solvation processes of parabens.

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12 December 2020

Thermodynamics of Aqueous Solutions of Parabens

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12 December 2020

The difference between partitioning and distribution from a thermodynamic point of view: NSAIDs as an example.

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12 December 2020

Prediction of tautomer ratios by embedded-cluster integral equation theory

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12 December 2020

A review of Henry's law coefficients for chlorine-containing C1 and C2 hydrocarbons

1 reference

12 December 2020

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

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12 December 2020

Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge

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12 December 2020

Thermodynamics of solutions III: comparison of the solvation of (+)-naproxen with other NSAIDs.

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12 December 2020

A universal approach to solvation modeling.

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12 December 2020

Thermodynamics of solutions IV: Solvation of ketoprofen in comparison with other NSAIDs

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12 December 2020

Findings of the challenge to predict aqueous solubility.

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12 December 2020

Thermodynamics of solutions. II. Flurbiprofen and diflunisal as models for studying solvation of drug substances.

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12 December 2020

The SAMP1 solvation challenge: further lessons regarding the pitfalls of parametrization

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12 December 2020

Solubility of sparingly-soluble ionizable drugs

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12 December 2020

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

1 reference

12 December 2020

Thermodynamics of sublimation, crystal lattice energies, and crystal structures of racemates and enantiomers: (+)- and (+/-)-ibuprofen.

1 reference

12 December 2020

Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.

1 reference

12 December 2020

Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge

1 reference

12 December 2020

10.1007/S10822-010-9350-8

Identifiers

DOI

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31 March 2018

journals/jcamd/GeballeSNGT10

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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31 March 2018