AqSolDB: A curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds

  • Murat Sorkun (Ontwerper)
  • Abhishek Khetan (Ontwerper)
  • S├╝leyman Er (DIFFER - Dutch Institute for Fundamental Energy Research) (Ontwerper)

Dataset

Omschrijving

AqSolDB: A curated reference set of aqueous solubility, created by the Autonomous Energy Materials Discovery [AMD] research group, consists of aqueous solubility values of 9,982 unique compounds curated from 9 different publicly available aqueous solubility datasets. AqSolDB also contains some relevant topological and physico-chemical 2D descriptors. Additionally, AqSolDB contains validated molecular representations of each of the compounds. This openly accessible dataset, which is the largest of its kind, and will not only serve as a useful reference source of measured and calculated solubility data, but also as a much improved and generalizable training data source for building data-driven models.
Datum van beschikbaarheid2019
UitgeverHarvard Dataverse
Datum van data-aanmaak2019

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