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Chemical space mimicry for drug discovery

Abstract:

We describe a new library generation method, Machine-based Identification of Molecules Inside Characterized Space (MIMICS), that generates sets of molecules inspired by a text-based input. MIMICS-generated libraries were found to preserve distributions of properties while simultaneously increasing structural diversity. Newly identified MIMICS-generated compounds were found to be bioactive as inhibitors of specific components of the unfolded protein response (UPR) and the VEGFR2 pathway in cel...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1021/acs.jcim.6b00754

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Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Information and Modeling Journal website
Volume:
57
Issue:
4
Pages:
875–882
Publication date:
2017-03-03
DOI:
EISSN:
1549-960X
ISSN:
1549-9596
Pubs id:
pubs:688911
URN:
uri:6e7cbdb8-045b-4c1d-80de-4e2d6f3e3a6b
UUID:
uuid:6e7cbdb8-045b-4c1d-80de-4e2d6f3e3a6b
Local pid:
pubs:688911
Paper number:
4
Language:
English

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