Solubility (logS) dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis (SCENARIOS project)
Description
A curated and enriched dataset for log-transormed water solubility at 25˚C of small molecules, intended for in silico model development. The dataset originates from the US EPA EPI Suite, filtered according to Zang et al. (2017). https://doi.org/10.1021/acs.jcim.6b00625. The curated logS dataset comprises 2010 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node. More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul
Resources
| Name |
Format |
Description |
Link |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-14332238 |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-14332238 |