期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 57, 期 4, 页码 875-882出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.6b00754
关键词
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类别
资金
- Sarah and Nadine Pole Scholarship
- [P01 CA67166]
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.
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