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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2018-12-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-018-0315-6 |