Improving Classical Substructure-Based Virtual Screening to Handle Extrapolation Challenges
- Author
- BINIASHVILI, Tammy1 2 ; SCHREIBER, Ehud1 ; KLIGER, Yossef1
[1] Compugen LTD, Tel Aviv 69512, Israel
[2] The Mina and Everard Goodman Faculty of Life Sciences, Bar Ilan University, Ramat-Gan 52900, Israel - Source
Journal of chemical information and modeling. 2012, Vol 52, Num 3, pp 678-685, 8 p ; ref : 73 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)
- Apprentissage probabilités Apprentissage supervisé Chimie informatique Classification Criblage virtuel Estimation Bayes Extrapolation Industrie pharmaceutique Ombre Plus proche voisin Similitude Solution similitude
- Keyword (en)
- Probability learning Supervised learning Computational chemistry Classification Virtual screening Bayes estimation Extrapolation Pharmaceutical industry Shadow Nearest neighbour Similarity Similarity solution
- Keyword (es)
- Aprendizaje probabilidades Aprendizaje supervisado Química informática Clasificación Cribado virtual Estimación Bayes Extrapolación Industria farmacéutica Sombra Vecino más cercano Similitud Solución semejanza
- 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
- 25702113
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/ci200472s 
https://dx.doi.org/10.1021/ci200472s
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