AquaSol specifications

Information


Unique identifier OMICS_13722
Name AquaSol
Interface Web user interface
Restrictions to use None
Input data Molecules described by undirected graphs representing their chemical structure, into feature vectors of fixed length
Input format SMILES
Output data Predicted solubility
Programming languages Python
License Apache License version 2.0
Computer skills Basic
Stability Stable
Maintained Yes

Maintainer


  • person_outline Pierre Baldi <>

Information


Unique identifier OMICS_13722
Name AquaSol
Software type Package/Module
Interface Command line interface
Restrictions to use None
Input data Molecules described by undirected graphs representing their chemical structure, into feature vectors of fixed length
Input format SMILES
Output data Predicted solubility
Operating system Unix/Linux
Programming languages Python
License Apache License version 2.0
Computer skills Advanced
Stability Stable
Maintained Yes

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Maintainer


  • person_outline Pierre Baldi <>

Publication for AquaSol

AquaSol in publications

 (49)
PMCID: 5821087
PMID: 29463659
DOI: 10.1128/mBio.02275-17

[…] morocco. for multiplication, 20 seeds of cultivar morocco were placed as a single layer into 4-inch pots filled with pasteurized soil and watered with a half-strength solution of liquid fertilizer (aquasol; yates). at full coleoptile emergence, each pot was treated with 50 ml maleic hydrazide solution (2 ml liter−1 slow grow 270; kendron). at full leaf emergence, plants were inoculated […]

PMCID: 5749701
PMID: 29293528
DOI: 10.1371/journal.pone.0189635

[…] trays, at nine plants per tray. every second week over the course of the experiment, trays within each cabinet were rotated to reduce confounding position effects rather than blocking. at this time aquasol® soluble plant fertiliser (npk- 23:3:95 and 14 trace elements) was provided at half strength, and subsequently every month for the duration of the experiment to ensure plants […]

PMCID: 5729181
PMID: 29238891
DOI: 10.1186/s13321-017-0250-y

[…] we used is log s = 0.48, as listed in the dataset curated by rytting et al. [] on the basis of earlier work by herman and veng-pedersen []. an alternative value of log s = − 0.56 originates from the aquasol database []. even using this alternative value, antipyrine would still be among the two or three worst predicted compounds in our study. yalkowsky et al. [] list seven different room […]

PMCID: 5617223
PMID: 28953931
DOI: 10.1371/journal.pone.0185648

[…] was grown in full sun only. all plants in controlled conditions were grown in a mixture of 76% composted pine bark and 24% coarse potting sand and received weekly applications of liquid fertiliser (aquasol, hortico). they experienced day and night temperatures of 25 and 15°c, respectively, and ambient relative humidity. natural light was supplemented by sodium vapour lamps in the morning […]

PMCID: 5419509
PMID: 28475629
DOI: 10.1371/journal.pone.0176864

[…] and centrifuged at 2250 rpm for 10 min in a sorval glc-1 centrifuge (hl-4 rotor). the fatty acids were extracted to the upper phase of which 0.4 ml was sampled in a counting vial containing 2 ml of aquasol. the radioactivity was determined in a liquid scintillation spectrometer (packard tri-carb model 3020)., purified by heparin-sepharose chromatography was performed based on previously work[]. […]


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AquaSol institution(s)
University College Dublin, School of Computer Science and Informatics, Dublin, Ireland; University of California, Irvine, Department of Computer Science, CA, USA
AquaSol funding source(s)
This work was partly funded by a GREP Ph.D. scholarship from the Irish Research Council for Science, Engineering and Technology, by the SFI grant 10/RFP/GEN2749 and by the following grants: NSF IIS-0513376, NIH LM010235, and NIH NLM T15 LM07443.

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