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Computer-Aided Drug Design: An Update

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Antibiotics

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2601))

Abstract

Computer-aided drug design (CADD) approaches are playing an increasingly important role in understanding the fundamentals of ligand-receptor interactions and helping medicinal chemists design therapeutics. About 5 years ago, we presented a chapter devoted to an overview of CADD methods and covered typical CADD protocols including structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches that were frequently used in the antibiotic drug design process. Advances in computational hardware and algorithms and emerging CADD methods are enhancing the accuracy and ability of CADD in drug design and development. In this chapter, an update to our previous chapter is provided with a focus on new CADD approaches from our laboratory and other peers that can be employed to facilitate the development of antibiotic therapeutics.

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Acknowledgments

This work was supported by NIH grants R35GM131710 (AM), GM129327 (DW), AI152397 (DW), the University of Maryland Center for Biomolecular Therapeutics (CBT), the Samuel Waxman Cancer Research Foundation, and the Computer-Aided Drug Design (CADD) Center at the University of Maryland, Baltimore.

Conflict of Interest

A.D.M. is co-founder and CSO of SilcsBio LLC.

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Authors and Affiliations

  1. Department of Pharmaceutical Sciences, Computer-Aided Drug Design Center, School of Pharmacy, University of Maryland, Baltimore, MD, USA

    Wenbo Yu & Alexander D. MacKerell Jr

  2. Institute for Bioscience and Biotechnology Research (IBBR), Rockville, MD, USA

    Wenbo Yu, David J. Weber & Alexander D. MacKerell Jr

  3. Center for Biomolecular Therapeutics (CBT), School of Medicine, University of Maryland, Baltimore, MD, USA

    Wenbo Yu, David J. Weber & Alexander D. MacKerell Jr

Authors
  1. Wenbo Yu
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  2. David J. Weber
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  3. Alexander D. MacKerell Jr
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Corresponding authors

Correspondence to Wenbo Yu or Alexander D. MacKerell Jr .

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Editors and Affiliations

  1. Interfaculty Institute for Microbiology and Infection Medicine, University of Tübingen, Tübingen, Germany

    Peter Sass

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Yu, W., Weber, D.J., MacKerell, A.D. (2023). Computer-Aided Drug Design: An Update. In: Sass, P. (eds) Antibiotics. Methods in Molecular Biology, vol 2601. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-2855-3_7

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  • DOI: https://doi.org/10.1007/978-1-0716-2855-3_7

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