Parallel Worlds of Public and Commercial Bioactive Chemistry Data

  • Miniperspective
  • Christopher A. Lipinski, Nadia K. Litterman, Christopher Southan, Antony J. Williams, Alex M. Clark, Sean Ekins
  • Journal of Medicinal Chemistry, December 2014, American Chemical Society (ACS)
  • DOI: 10.1021/jm5011308

Associated challenges with the divergent expansions of public and commercial sources of molecules

What is it about?

The availability of structures and linked bioactivity data in databases is powerfully enabling for drug discovery and chemical biology. We review some of the issues with the divergent expansions of public and commercial sources of chemical structures.

Why is it important?

We address a range of issues raised by the challenges faced resolving a series of "probe compounds" from the National Institutes of Health. We also highlight the confounding of prior-art searching by virtual compounds which could impact the composition of matter patentability of a new medicinal chemistry lead. Finally, we propose some potential solutions


Dr Christopher Southan

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Dr Sean Ekins
Collaborations in Chemistry

This paper came about as we were working on the J Chem Inf Model paper on using Bayesian models of chemistry quality decisions on the NIH chemical probes. Chris made an observation on a mega patent and the challenges we saw as the commercial and proprietary databases diverged. I felt that was a great opportunity to also bring in the perspectives of Chris, Tony and Alex who are all concerned about chemistry data quality and accessibility.

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The following have contributed to this page: Dr Antony John Williams, Dr Sean Ekins, Dr Christopher Southan, Dr Nadia Litterman, and Dr Christopher A Lipinski