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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 cell-based assays, thus confirming the applicability of this methodology toward drug design applications. Wider application of MIMICS could facilitate the efficient utilization of chemical space.

SUBMITTER: Yuan W

PROVIDER: S-EPMC5802964 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Chemical Space Mimicry for Drug Discovery.

Yuan William W Jiang Dadi D Nambiar Dhanya K DK Liew Lydia P LP Hay Michael P MP Bloomstein Joshua J Lu Peter P Turner Brandon B Le Quynh-Thu QT Tibshirani Robert R Khatri Purvesh P Moloney Mark G MG Koong Albert C AC

Journal of chemical information and modeling 20170403 4

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 cell-b ...[more]

PMID: 28257191

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