Towards interoperable and reproducible QSAR analyses: Exchange of datasets

Ola Spjuth*, Egon L. Willighagen, Rajarshi Guha, Martin Eklund, Jarl E. S. Wikberg

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Article number5
Number of pages7
JournalJournal of Cheminformatics
Volume2
DOIs
Publication statusPublished - 2010
Externally publishedYes

Keywords

  • SOURCE JAVA LIBRARY
  • DEVELOPMENT KIT CDK
  • QUANTITATIVE STRUCTURE
  • AQUEOUS SOLUBILITY
  • PREDICTION
  • MODELS
  • CHEMOINFORMATICS
  • CARCINOGENICITY
  • CLASSIFICATION
  • BIOCLIPSE

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