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Virtual screening for chemists / Saha Ishika and Patrick G. Harran.
- Format:
- Book
- Author/Creator:
- Saha, Ishika, University of California Los Angeles., author.
- Harran, Patrick G., University of California Los Angeles., author.
- Series:
- ACS in focus. 2691-8307
- ACS in focus, 2691-8307
- Language:
- English
- Subjects (All):
- High throughput screening (Drug development)--Computer simulation.
- High throughput screening (Drug development).
- Chemistry--Data processing.
- Chemistry.
- Cheminformatics.
- Computer simulation.
- Genre:
- Conference papers and proceedings.
- Physical Description:
- 1 online resource : illustrations (some color).
- polychrome
- Place of Publication:
- Washington, DC, USA : American Chemical Society, 2021.
- System Details:
- text file
- Summary:
- "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."-- Provided by publisher.
- Contents:
- Why Bother with Virtual Screening?
- Molecular Docking-Theoretical Underpinnings
- Virtual Screening
- Extending the Docking Paradigm to Virtual Screening: A Workflow.
- Notes:
- Includes bibliographical references and index.
- Local Notes:
- American Chemical Society, ACS In Focus eBooks - 2021 Front Files.
- ISBN:
- 9780841299139
- Access Restriction:
- Restricted for use by site license.
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