Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles

Predictive modelling in drug discovery is challenging to automate as it often contains multiple analysis steps and might involve cross-validation and parameter tuning that create complex dependencies between tasks. With large-scale data or when using computationally demanding modelling methods, e-in...

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Vydáno v:	Journal of cheminformatics Ročník 8; číslo 1; s. 67
Hlavní autoři:	Lampa, Samuel, Alvarsson, Jonathan, Spjuth, Ola
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Cham Springer International Publishing 24.11.2016 BioMed Central Ltd Springer Nature B.V
Témata:	Chemistry Chemistry and Materials Science Computational Biology/Bioinformatics Computational chemistry Computer Applications in Chemistry Documentation and Information in Chemistry Drug discovery Flow-based programming Machine learning Methodology Molecular structure Predictive modelling Technology application Theoretical and Computational Chemistry Workflows Flow-based programming Predictive modelling Drug discovery Workflows Machine learning
ISSN:	1758-2946, 1758-2946
On-line přístup:	Získat plný text
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