Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
- Author
- LUSCI, Alessandro1 ; POLLASTRI, Gianluca1 ; BALDI, Pierre2
[1] School of Computer Science and Informatics, University College Dublin, Belfield, Dublin 4, Ireland
[2] Department of Computer Science, University of California, Irvine, Irvine, California 92697, United States - Source
Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1563-1575, 13 p ; ref : 76 ref
- ISSN
- 1549-9596
- Scientific domain
- Chemistry; Computer science
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Chimie informatique Chimie mathématique Criblage Digraphe Etude comparative Etude expérimentale Grande profondeur Graphe acyclique Graphe non orienté Graphe orienté Intelligence artificielle Méthode récursive Métrique Orientation moléculaire Relation structure activité Réseau neuronal Résultat expérimental Solubilité Solution aqueuse
- Keyword (en)
- Computational chemistry Mathematical chemistry Screening Digraph Comparative study Experimental study Great depth Acyclic graph Non directed graph Directed graph Artificial intelligence Recursive method Metric Molecular orientation Structure activity relation Neural network Experimental result Solubility Aqueous solution
- Keyword (es)
- Química informática Química matemática Cernido Digrafo Estudio comparativo Estudio experimental Gran profundidad Grafo acíclico Grafo no orientado Grafo orientado Inteligencia artificial Método recursivo Métrico Orientación molecular Relación estructura actividad Red neuronal Resultado experimental Solubilidad Solución acuosa
- Classification
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C01 General and physical chemistry / 001C01A Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry / 001C01A01 General. Nomenclature, chemical documentation, computer chemistry
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C01 General and physical chemistry / 001C01B Solutions / 001C01B03 Solubility
- Pascal
- 001 Exact sciences and technology / 001D Applied sciences / 001D02 Computer science; control theory; systems / 001D02B Software / 001D02B07 Memory organisation. Data processing / 001D02B07B Data processing. List processing. Character string processing
- Pascal
- 001 Exact sciences and technology / 001D Applied sciences / 001D02 Computer science; control theory; systems / 001D02C Artificial intelligence / 001D02C06 Connectionism. Neural networks
- Discipline
- Computer science : theoretical automation and systems General chemistry and physical chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 27604578
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1021/ci400187y 
https://dx.doi.org/10.1021/ci400187y
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