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Recent Deep Learning Applications to Structure-Based Drug Design

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Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2714))

Abstract

Identification and optimization of small molecules that bind to and modulate protein function is a crucial step in the early stages of drug development. For decades, this process has benefitted greatly from the use of computational models that can provide insights into molecular binding affinity and optimization. Over the past several years, various types of deep learning models have shown great potential in improving and enhancing the performance of traditional computational methods. In this chapter, we provide an overview of recent deep learning–based developments with applications in drug discovery. We classify these methods into four subcategories dependent on the task each method is aiming to solve. For each subcategory, we provide the general framework of the approach and discuss individual methods.

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Acknowledgments

This work was partly supported by the National Institutes of Health (R01GM133840, 3R01 GM133840-02S1) and the National Science Foundation (DMS2151678, DBI2003635, DBI2146026, CMMI1825941, IIS2211598, and MCB1925643). JV is supported by an NIGMS-funded predoctoral fellowship (T32 GM132024).

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Authors and Affiliations

  1. Department of Biological Sciences, Purdue University, West Lafayette, IN, USA

    Jacob Verburgt, Anika Jain & Daisuke Kihara

  2. Department of Computer Science, Purdue University, West Lafayette, IN, USA

    Daisuke Kihara

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  1. Jacob Verburgt
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  2. Anika Jain
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  3. Daisuke Kihara
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Correspondence to Daisuke Kihara .

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Editors and Affiliations

  1. Department of Basic and Applied Sciences, Dayananda Sagar University, Bangalore, Karnataka, India

    Mohini Gore

  2. Department of Botany, Rajaram College Kolhapur, Kolhapur, Maharashtra, India

    Umesh B. Jagtap

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Verburgt, J., Jain, A., Kihara, D. (2024). Recent Deep Learning Applications to Structure-Based Drug Design. In: Gore, M., Jagtap, U.B. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 2714. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-3441-7_13

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  • DOI: https://doi.org/10.1007/978-1-0716-3441-7_13

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-3440-0

  • Online ISBN: 978-1-0716-3441-7

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