Improved lipophilicity and aqueous solubility prediction with composite graph neural networks

Oliver Wieder; Mélaine Kuenemann; Marcus Wieder; Thomas Seidel; Christophe Meyer; Sharon D. Bryant; Thierry Langer

doi:10.3390/molecules26206185

Improved lipophilicity and aqueous solubility prediction with composite graph neural networks

Oliver Wieder
, Mélaine Kuenemann
, Marcus Wieder
, Thomas Seidel
, Christophe Meyer
, Sharon D. Bryant
, Thierry Langer

Department of Pharmaceutical Sciences

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	6185
Number of pages	38
Journal	Molecules
Volume	26
Issue number	20
DOIs	https://doi.org/10.3390/molecules26206185
Publication status	Published - 1 Oct 2021

Funding

Acknowledgments: The authors thank Servier Research Institute (IDRS), Inte:Ligand GmbH and the University of Vienna for financial and advisory support. Open Access Funding by the University of Vienna.

Austrian Fields of Science 2012

301207 Pharmaceutical chemistry

Keywords

AI deep-learning
Cheminformatics
Computational chemistry
Graph neural-networks
Lipophilicity
Machine-learning
Molecular property
Neural-networks
Solubility
neural-networks
molecular property
computational chemistry
cheminformatics
machine-learning
graph neural-networks
lipophilicity
solubility

Access to Document

10.3390/molecules26206185Licence: CC BY 4.0

https://phaidra.univie.ac.at/o:1586520Licence: CC BY 4.0

Cite this

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title = "Improved lipophilicity and aqueous solubility prediction with composite graph neural networks",

keywords = "AI deep-learning, Cheminformatics, Computational chemistry, Graph neural-networks, Lipophilicity, Machine-learning, Molecular property, Neural-networks, Solubility, neural-networks, molecular property, computational chemistry, cheminformatics, machine-learning, graph neural-networks, lipophilicity, solubility",

author = "Oliver Wieder and M{\'e}laine Kuenemann and Marcus Wieder and Thomas Seidel and Christophe Meyer and Bryant, \{Sharon D.\} and Thierry Langer",

year = "2021",

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doi = "10.3390/molecules26206185",

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T1 - Improved lipophilicity and aqueous solubility prediction with composite graph neural networks

AU - Wieder, Oliver

AU - Kuenemann, Mélaine

AU - Wieder, Marcus

AU - Seidel, Thomas

AU - Meyer, Christophe

AU - Bryant, Sharon D.

AU - Langer, Thierry

PY - 2021/10/1

Y1 - 2021/10/1

KW - AI deep-learning

KW - Cheminformatics

KW - Computational chemistry

KW - Graph neural-networks

KW - Lipophilicity

KW - Machine-learning

KW - Molecular property

KW - Neural-networks

KW - Solubility

KW - neural-networks

KW - molecular property

KW - computational chemistry

KW - cheminformatics

KW - machine-learning

KW - graph neural-networks

KW - lipophilicity

KW - solubility

UR - https://www.scopus.com/pages/publications/85117579885

U2 - 10.3390/molecules26206185

DO - 10.3390/molecules26206185

M3 - Article

C2 - 34684766

AN - SCOPUS:85117579885

SN - 1420-3049

VL - 26

JO - Molecules

JF - Molecules

IS - 20

M1 - 6185

ER -

Improved lipophilicity and aqueous solubility prediction with composite graph neural networks

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

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