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Computer-Aided Drug Design: An Overview

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Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1762))

Abstract

The term drug design describes the search of novel compounds with biological activity, on a systematic basis. In its most common form, it involves modification of a known active scaffold or linking known active scaffolds, although de novo drug design (i.e., from scratch) is also possible. Though highly interrelated, identification of active scaffolds should be conceptually separated from drug design. Traditionally, the drug design process has focused on the molecular determinants of the interactions between the drug and its known or intended molecular target. Nevertheless, current drug design also takes into consideration other relevant processes than influence drug efficacy and safety (e.g., bioavailability, metabolic stability, interaction with antitargets).

This chapter provides an overview on possible approaches to identify active scaffolds (including in silico approximations to approach that task) and computational methods to guide the subsequent optimization process. It also discusses in which situations each of the overviewed techniques is more appropriate.

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Acknowledgments

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

Author information

Authors and Affiliations

  1. Laboratorio de Investigación y Desarrollo de Bioactivos (LIDeB), Faculty of Exact Sciences, National University of La Plata (UNLP), Buenos Aires, Argentina

    Alan Talevi

  2. Argentinean National Council of Scientific and Technical Research (CONICET), Buenos Aires, Argentina

    Alan Talevi

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  1. Alan Talevi
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Corresponding author

Correspondence to Alan Talevi .

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Editors and Affiliations

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

    Mohini Gore

  2. Department of Biotechnology, Shivaji University, Kolhapur, MH, India

    Umesh B. Jagtap

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Talevi, A. (2018). Computer-Aided Drug Design: An Overview. In: Gore, M., Jagtap, U. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 1762. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7756-7_1

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  • DOI: https://doi.org/10.1007/978-1-4939-7756-7_1

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7755-0

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