Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

被引：229

作者：

Klucznik, Tomasz ^{[1
]}

Mikulak-Klucznik, Barbara ^{[1
]}

McCormack, Michael P. ^{[2
]}

Lima, Heather ^{[2
]}

Szymkuc, Sara ^{[1
]}

Bhowmick, Manishabrata ^{[2
]}

Molga, Karol ^{[1
]}

Zhou, Yubai ^{[3
]}

Rickershauser, Lindsey ^{[2
]}

Gajewska, Ewa P. ^{[1
]}

Toutchkine, Alexei ^{[2
]}

Dittwald, Piotr ^{[1
]}

Startek, Michal P. ^{[4
]}

Kirkovits, Gregory J. ^{[2
]}

Roszak, Rafal ^{[1
]}

Adamski, Ariel ^{[1
]}

Sieredzinska, Bianka ^{[1
]}

Mrksich, Milan ^{[3
]}

Trice, Sarah L. J. ^{[2
]}

Grzybowski, Bartosz A. ^{[1
,5
,6
]}

机构：

[1] Polish Acad Sci, Inst Organ Chem, Ul Kasprzaka 44-52, PL-01224 Warsaw, Poland

[2] MilliporeSigma, 400 Summit Dr, Burlington, MA 01803 USA

[3] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60201 USA

[4] Univ Warsaw, Fac Math Informat & Mech, PL-02097 Warsaw, Poland

[5] Ulsan Natl Inst Sci & Technol, IBS Ctr Soft & Living Matter, 50 UNIST Gil, Ulsan 689798, South Korea

[6] Ulsan Natl Inst Sci & Technol, Dept Chem, 50 UNIST Gil, Ulsan 689798, South Korea

来源：

CHEM | 2018年 / 4卷 / 03期

关键词：

ORGANIC-CHEMISTRY; PRINS CYCLIZATION; METABOLITES; DESIGN; OPTIMIZATION; INHIBITOR; DISCOVERY;

D O I：

10.1016/j.chempr.2018.02.002

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Chematica program was used to autonomously design synthetic pathways to eight structurally diverse targets, including seven commercially valuable bioactive substances and one natural product. All of these computer-planned routes were successfully executed in the laboratory and offer significant yield improvements and cost savings over previous approaches, provide alternatives to patented routes, or produce targets that were not synthesized previously.

引用

页码：522 / 532

页数：11

共 34 条

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