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Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective

[Image: see text] The availability of structures and linked bioactivity data in databases is powerfully enabling for drug discovery and chemical biology. However, we now review some confounding issues with the divergent expansions of public and commercial sources of chemical structures. These are as...

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Autores principales: Lipinski, Christopher A., Litterman, Nadia K., Southan, Christopher, Williams, Antony J., Clark, Alex M., Ekins, Sean
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4360371/
https://www.ncbi.nlm.nih.gov/pubmed/25415348
http://dx.doi.org/10.1021/jm5011308
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author Lipinski, Christopher A.
Litterman, Nadia K.
Southan, Christopher
Williams, Antony J.
Clark, Alex M.
Ekins, Sean
author_facet Lipinski, Christopher A.
Litterman, Nadia K.
Southan, Christopher
Williams, Antony J.
Clark, Alex M.
Ekins, Sean
author_sort Lipinski, Christopher A.
collection PubMed
description [Image: see text] The availability of structures and linked bioactivity data in databases is powerfully enabling for drug discovery and chemical biology. However, we now review some confounding issues with the divergent expansions of public and commercial sources of chemical structures. These are associated with not only expanding patent extraction but also increasingly large vendor collections amassed via different selection criteria between SciFinder from Chemical Abstracts Service (CAS) and major public sources such as PubChem, ChemSpider, UniChem, and others. These increasingly massive collections may include both real and virtual compounds, as well as so-called prophetic compounds from patents. We address a range of issues raised by the challenges faced resolving the NIH probe compounds. In addition we highlight the confounding of prior-art searching by virtual compounds that could impact the composition of matter patentability of a new medicinal chemistry lead. Finally, we propose some potential solutions.
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spelling pubmed-43603712015-03-30 Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective Lipinski, Christopher A. Litterman, Nadia K. Southan, Christopher Williams, Antony J. Clark, Alex M. Ekins, Sean J Med Chem [Image: see text] The availability of structures and linked bioactivity data in databases is powerfully enabling for drug discovery and chemical biology. However, we now review some confounding issues with the divergent expansions of public and commercial sources of chemical structures. These are associated with not only expanding patent extraction but also increasingly large vendor collections amassed via different selection criteria between SciFinder from Chemical Abstracts Service (CAS) and major public sources such as PubChem, ChemSpider, UniChem, and others. These increasingly massive collections may include both real and virtual compounds, as well as so-called prophetic compounds from patents. We address a range of issues raised by the challenges faced resolving the NIH probe compounds. In addition we highlight the confounding of prior-art searching by virtual compounds that could impact the composition of matter patentability of a new medicinal chemistry lead. Finally, we propose some potential solutions. American Chemical Society 2014-11-21 2015-03-12 /pmc/articles/PMC4360371/ /pubmed/25415348 http://dx.doi.org/10.1021/jm5011308 Text en Copyright © 2014 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Lipinski, Christopher A.
Litterman, Nadia K.
Southan, Christopher
Williams, Antony J.
Clark, Alex M.
Ekins, Sean
Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective
title Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective
title_full Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective
title_fullStr Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective
title_full_unstemmed Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective
title_short Parallel Worlds of Public and Commercial Bioactive Chemistry Data: Miniperspective
title_sort parallel worlds of public and commercial bioactive chemistry data: miniperspective
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4360371/
https://www.ncbi.nlm.nih.gov/pubmed/25415348
http://dx.doi.org/10.1021/jm5011308
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