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Cheminformatics 2.0

A blog about chemical information software for next generation computing environments.

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Recent Posts

  • InChI for inorganics 10-Sep-2019
  • FAIR Data Hackathon / BioAssay Express 8-Apr-2019
  • Overlapping biology: Cell Line Ontology and BRENDA 5-Dec-2018
  • Mixtures: extracting from text 14-Nov-2018
  • Molecular Notebook with “dark mode” 20-Oct-2018
  • Bond Artifacts in SketchEl2, and round-trip MDL Molfile 23-Sep-2018
  • Mixtures & cheminformatics 27-Aug-2018
  • Adventures with combining PubMed and ChEMBL 13-Jul-2018
  • KNIME integration with BioAssay Express 25-Jun-2018
  • American Chemical Society meeting: Autumn 2018 Boston 18-Jun-2018

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Month: December 2014

Incorporating Bayesian models into the Approved Drugs app

bayes_apprdrugs1Some interesting experimental features are on their way to the Approved Drugs app, which has been in the crosshairs for expanded functionality recently. The latest round of improvements involves the ability to collect custom-drawn structures, and apply Bayesian models for predicting the presence of “bad drug” properties, both for molecules overall, and for individual atoms. Continue reading →

Comment 20-Dec-2014 Dr. Alex M. Clark

2014 redux

The year of 2014 is almost over, so it’s time to write the summary. The year started by taking a few unexpected turns that I could not have predicted, but things turned out well, and a lot got done. Continue reading →

Comment 19-Dec-201430-Sep-2017 Dr. Alex M. Clark
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