Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest
- Author
- SHERIDAN, Robert P1
[1] Chemistry Modeling and Informatics, Merck Research Laboratories, Rahway, New Jersey 07065, United States - Source
Journal of chemical information and modeling. 2012, Vol 52, Num 3, pp 814-823, 10 p ; ref : 28 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)
- Analyse donnée Apprentissage supervisé Arbre graphe Classification Composé modèle Criblage virtuel Discrimination Développement logiciel Erreur quadratique moyenne Etude expérimentale Etude sur terrain Modèle agrégé Modélisation Métrique Prospective Raisonnement basé sur cas Relation structure activité Relation structure propriété Solution similitude Valeur efficace Validation croisée Forêts aléatoires
- Keyword (en)
- Data analysis Supervised learning Tree(graph) Classification Model compound Virtual screening Discrimination Software development Mean square error Experimental study Field study Aggregate model Modeling Metric Prospective Case based reasoning Structure activity relation Property structure relationship Similarity solution Root mean square value Cross validation Random decision forests
- Keyword (es)
- Análisis datos Aprendizaje supervisado Arbol grafo Clasificación Compuesto modelo Cribado virtual Discriminación Desarrollo logicial Error medio cuadrático Estudio experimental Estudio en campo Modelo agregado Modelización Métrico Prospectiva Razonamiento fundado sobre caso Relación estructura actividad Relación estructura propiedad Solución semejanza Valor eficaz Validación cruzada Bosque aleatorio
- 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 / 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
- 002 Biological and medical sciences / 002B Medical sciences / 002B02 Pharmacology. Drug treatments / 002B02A General pharmacology / 002B02A03 Pharmaceutical technology. Pharmaceutical industry
- Discipline
- Computer science : theoretical automation and systems General chemistry and physical chemistry General pharmacology
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 25702124
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/ci300004n 
https://dx.doi.org/10.1021/ci300004n
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