A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

Abstract The quality of data used for QSAR model derivation is extremely important as it strongly affects the final robustness and predictive power of the model. Ambiguous or wrong structures need to be carefully checked, because they lead to errors in calculation of descriptors, hence leading to me...

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Bibliographic Details
Main Authors: Domenico Gadaleta, Anna Lombardo, Cosimo Toma, Emilio Benfenati
Format: Article
Language:English
Published: BMC 2018-12-01
Series:Journal of Cheminformatics
Subjects:
QSAR
Data curation
Data cleaning
Semi-automated
Workflow
Online Access:http://link.springer.com/article/10.1186/s13321-018-0315-6

Internet

http://link.springer.com/article/10.1186/s13321-018-0315-6

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