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A Systematic Informatics Approach to Synthetic Chemistry.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	A Systematic Informatics Approach to Synthetic Chemistry./
作者:	Mahjour, Babak A.
面頁冊數:	1 online resource (394 pages)
附註:	Source: Dissertations Abstracts International, Volume: 85-03, Section: B.
Contained By:	Dissertations Abstracts International85-03B.
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30747480click for full text (PQDT)
ISBN:	9798380370950

A Systematic Informatics Approach to Synthetic Chemistry.
Mahjour, Babak A.

A Systematic Informatics Approach to Synthetic Chemistry. - 1 online resource (394 pages)

Source: Dissertations Abstracts International, Volume: 85-03, Section: B.

Thesis (Ph.D.)--University of Michigan, 2023.

Includes bibliographical references

The navigation of chemical space through synthesis is a core principle behind drug discovery. Traditional medicinal chemistry programs rely on a few, well-developed reactivities to create pharmacophore derivatives and synthetic routes to target scaffolds. While reactions such as the amide coupling and Suzuki coupling are robust and tolerate many substrates, they introduce bias into chemical properties by limiting synthesis to a handful of bond formations, narrowing the scope and flexibility of chemical structures that can be formed from available building block compounds. Through computational enumeration, specific transformations can be targeted that direct access to specific and desirable chemical space. With high throughput experimentation and data science, these transformations can be invented and optimized experimentally to realize high value chemistries and accelerate drug discovery. This thesis describes an informatics-based systemic approach to synthetic chemistry, centered around reaction discovery to better access drug-like chemical space.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798380370950Subjects--Topical Terms:

516420
Chemistry.
Subjects--Index Terms:

Chemical synthesisIndex Terms--Genre/Form:

542853
Electronic books.

A Systematic Informatics Approach to Synthetic Chemistry.
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500 $a Source: Dissertations Abstracts International, Volume: 85-03, Section: B.
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502 $a Thesis (Ph.D.)--University of Michigan, 2023.
504 $a Includes bibliographical references
520 $a The navigation of chemical space through synthesis is a core principle behind drug discovery. Traditional medicinal chemistry programs rely on a few, well-developed reactivities to create pharmacophore derivatives and synthetic routes to target scaffolds. While reactions such as the amide coupling and Suzuki coupling are robust and tolerate many substrates, they introduce bias into chemical properties by limiting synthesis to a handful of bond formations, narrowing the scope and flexibility of chemical structures that can be formed from available building block compounds. Through computational enumeration, specific transformations can be targeted that direct access to specific and desirable chemical space. With high throughput experimentation and data science, these transformations can be invented and optimized experimentally to realize high value chemistries and accelerate drug discovery. This thesis describes an informatics-based systemic approach to synthetic chemistry, centered around reaction discovery to better access drug-like chemical space.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2023
538 $a Mode of access: World Wide Web
650 4 $a Chemistry. $3 516420
650 4 $a Medicine. $3 641104
650 4 $a Chemical engineering. $3 560457
653 $a Chemical synthesis
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653 $a High throughput experimentation
653 $a Reaction targeting
653 $a Self-driving laboratory
653 $a Systems chemistry
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