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Virtual screening for chemists/

Harran, Patrick G.,

Virtual screening for chemists/

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Virtual screening for chemists/ / Saha Ishika and Patrick G. Harran.
作者:	Saha, Ishika,
其他作者:	Harran, Patrick G.,
出版者:	Washington, DC, USA: American Chemical Society, : 2021,
提要註:	"Virtual Screening for Chemists focuses the discussion on principles underlying the most widely used methods for virtual screening today. References for more technical details have been provided where relevant. The authors have paid special attention to highlighting resources that are readily accessible to the academic community and hope these will facilitate your research aims. Demonstrative workflows have been included at the end of the e-book to allow you to familiarize yourself with the general steps involved in a virtual library screening pipeline. Familiarity with basic python and command line interface may be helpful in these examples, but scripts and execution instructions have been provided to guide you through the entire workflow. The input datasets used in the demonstrative examples are derived from the authors' in-house virtual library, but the exercises may be adapted to other datasets of the reader's choice."--
標題:	High throughput screening (Drug development) - Computer simulation. -
電子資源:	https://er.kmu.edu.tw/user/login/?next=/er/geter/EB000211594/
ISBN:	9780841299139(ebook):

Virtual screening for chemists/
Saha, Ishika,

Virtual screening for chemists/ Saha Ishika and Patrick G. Harran. - Washington, DC, USA: American Chemical Society, 2021 - ACS in focus,2691-8307. - ACS in focus..

Includes bibliographical references and index.

Why Bother with Virtual Screening? --

"Virtual Screening for Chemists focuses the discussion on principles underlying the most widely used methods for virtual screening today. References for more technical details have been provided where relevant. The authors have paid special attention to highlighting resources that are readily accessible to the academic community and hope these will facilitate your research aims. Demonstrative workflows have been included at the end of the e-book to allow you to familiarize yourself with the general steps involved in a virtual library screening pipeline. Familiarity with basic python and command line interface may be helpful in these examples, but scripts and execution instructions have been provided to guide you through the entire workflow. The input datasets used in the demonstrative examples are derived from the authors' in-house virtual library, but the exercises may be adapted to other datasets of the reader's choice."--

ISBN: 9780841299139(ebook): NT2900Subjects--Topical Terms:

521133
High throughput screening (Drug development)
--Computer simulation.

Virtual screening for chemists/
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245 1 0 $a Virtual screening for chemists/ $c Saha Ishika and Patrick G. Harran.
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505 0 0 $t Why Bother with Virtual Screening? -- $t Molecular Docking-Theoretical Underpinnings -- $t Virtual Screening -- $t Extending the Docking Paradigm to Virtual Screening: A Workflow.
520 # $a "Virtual Screening for Chemists focuses the discussion on principles underlying the most widely used methods for virtual screening today. References for more technical details have been provided where relevant. The authors have paid special attention to highlighting resources that are readily accessible to the academic community and hope these will facilitate your research aims. Demonstrative workflows have been included at the end of the e-book to allow you to familiarize yourself with the general steps involved in a virtual library screening pipeline. Familiarity with basic python and command line interface may be helpful in these examples, but scripts and execution instructions have been provided to guide you through the entire workflow. The input datasets used in the demonstrative examples are derived from the authors' in-house virtual library, but the exercises may be adapted to other datasets of the reader's choice."-- $c Provided by publisher.
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