FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
- Author
- CROSS, Simon1 ; BARONI, Massimo2 ; CAROSATI, Emanuele2 ; BENEDETTI, Paolo2 ; CLEMENTI, Sergio2
[1] Molecular Discovery Limited, 215 Marsh Road, Pinner, Middlesex, London HAS 5NE, United Kingdom
[2] Laboratory for Chemometrics and Chcminformatics, Chemistry Department. University of Perugia, Via Elce di sotto 10, 06123 Perugia, Italy - Source
Journal of chemical information and modeling. 2010, Vol 50, Num 8, pp 1442-1450, 9 p
- 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)
- Approche probabiliste Chimie informatique Classification hiérarchique Criblage virtuel Estimation biaisée Etude comparative Evaluation performance Fixation ligand Fusion donnée Interaction moléculaire Méthode score Optimum Pareto Validation
- Keyword (en)
- Probabilistic approach Computational chemistry Hierarchical classification Virtual screening Biased estimation Comparative study Performance evaluation Ligand binding Data fusion Molecular interaction Scoring credit Pareto optimum Validation
- Keyword (es)
- Enfoque probabilista Química informática Clasificación jerarquizada Cribado virtual Estimación sesgada Estudio comparativo Evaluación prestación Fijación ligando Fusión datos Interacción molecular Valuación crédito Optimo Pareto Validación
- 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
- 23170106
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/ci100221g 
https://dx.doi.org/10.1021/ci100221g
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