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Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects

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Computational Drug Discovery and Design

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

Abstract

Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical compounds that align a set of desired physicochemical and biological properties. In its most common form, it involves the identification and/or modification of an active scaffold (or the combination of known active scaffolds), although de novo drug design from scratch is also possible. Traditionally, the drug discovery and design processes have focused on the molecular determinants of the interactions between drug candidates and their known or intended pharmacological target(s). Nevertheless, in modern times, drug discovery and design are conceived as a particularly complex multiparameter optimization task, due to the complicated, often conflicting, property requirements.

This chapter provides an updated overview of in silico approaches for identifying active scaffolds and guiding the subsequent optimization process. Recent groundbreaking advances in the field have also analyzed the integration of state-of-the-art machine learning approaches in every step of the drug discovery process (from prediction of target structure to customized molecular docking scoring functions), integration of multilevel omics data, and the use of a diversity of computational approaches to assist target validation and assess plausible binding pockets.

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Acknowledgments

The author thanks CONICET and University of La Plata, where he holds permanent positions.

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Authors and Affiliations

  1. Laboratory of Bioactive Compound Research and Development (LIDeB), Faculty of Exact Sciences, National University of La Plata (UNLP), La Plata, Argentina

    Alan Talevi

  2. Argentinean National Council of Scientific and Technical Research (CONICET), La Plata, Argentina

    Alan Talevi

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  1. Alan Talevi
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Correspondence to Alan Talevi .

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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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Talevi, A. (2024). Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects. 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_1

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  • DOI: https://doi.org/10.1007/978-1-0716-3441-7_1

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